wiki - User contributions [en]

Birdjo

2026-05-29T04:45:30Z

2026-05-28T08:31:40Z

Birdjo: /* Discussion */

==Analysis of 1-Methyl-Imidazolium Chloride and 1,3-Dimethyl-Imidazolium Chloride==
===Tabulated Data===
{| class="wikitable"
|Ion|| H-Cl distance (Å)|| C-H distance (Å)|| N-H distance (Å)|| Total Energy (AU)|| Ion Energy (AU)|| Cl- Energy (AU)|| ΔE (AU)|| ΔE (kj/mol)
|-
|A||1.719|| ||1.178|| -722.687898|| -264.455119|| -458.057087|| -0.175692|| -461
|-
|B|| 2.135|| 1.104|| || -722.666200|| -264.455119|| -458.057087|| -0.153994|| -404
|-
|C|| 2.030|| 1.118|| || -761.779525|| -303.559223|| -458.057087||-0.163215|| -429
|}

====The Two Protonation States of Isomer A====
[[File:1-methyl-imidazolium_A_moldraw_1.JPG|250px]]
[[File:1-methyl-imidazolium_A_moldraw_2.JPG|250px]]

====Raw Unedited Scan Graphs====
[[File:Scan_of_Trimethylammonium_chloride_graph.PNG|450px]]
[[File:JSDB_1-methyl-imidazolium_chloride_A_Rigid_scan_graph.PNG|450px]]

====Refined Scan Graphs====
[[File:1methylimidazolium_chloride_A_graph_official.png|450px]]
[[File:JSDB_Comparison_Graph.png|450px]]

===Discussion===
The calculated geometries and association energies indicate significant differences in the stability and hydrogen-bonding behaviour of structures A, B, and C. The most stable associated structure was A, with an association energy of −461 kJ mol⁻¹. While structures B and C were less stabilised upon association, with association energies of −404 and −429 kJ mol⁻¹ respectively. The more negative association energy for A indicates that its formation is more energetically favourable than formation of the other structures.

The van der Waals radii are approximately 1.20 Å for H and 1.75 Å for Cl, giving a combined distance of approximately 2.95 Å. All calculated H···Cl distances (1.719–2.135 Å) are substantially shorter than this value, indicating attractive hydrogen bond interactions. Structure A showed the shortest H···Cl distance (1.719 Å), suggesting the strongest hydrogen bonding interaction. Structures B and C showed longer H···Cl separations (2.135 Å and 2.030 Å respectively), meaning their interactions are weaker.

The greater stability of structure A can be makes sense due to the location of the proton. In A, deprotonation occurs at nitrogen, producing an N–H···Cl interaction. Nitrogen is more electronegative than carbon and therefore polarises the N–H bond more strongly, increasing the partial positive charge on hydrogen and strengthening its interaction with chloride. This is supported by both the shorter H···Cl distance and the more favourable association energy observed for A. While, structures B and C involve C–H···Cl interactions, which will be weaker because the C–H bonds are less polar and therefore worse hydrogen bond donors. The relative energy between A and B of 57 kJ mol⁻¹, shows greater stabilisation of A relative to B and further supports this idea.

Structure C is more strongly stabilised upon association than B despite both involving C-deprotonated structures. The association energy of C (−429 kJ mol⁻¹) is approximately 25 kJ mol⁻¹ more favourable than B (−404 kJ mol⁻¹), which correlates with the shorter H···Cl distance in C (2.030 Å compared with 2.135 Å in B). Structure C has the C-H being deprotonated adjacent to two N atoms in the structure. Leading to a greater dipole overall than C which only has one N atom adjacent to the C-H, and therefore leading to a greater interaction with the chloride.

1-methyl-imidazolium chloride A also has a lower association energy when compared to trimethylammonium chloride. This is because the imidazolium ring is able to stabilise the positive charge by delocalising it around the ring, causing the N-H to be more polarised than the trimethylammonium. Therefore increasing the partial positive charge on hydrogen and strengthening its interaction with the chloride.

Overall, the results demonstrate that association involving the more polarised H bonds is energetically preferred over less polarised ones.

==Calculation and Convergence Proof for Each Molecule==
===1-Methyl-Imidazolium A===
====Calculation Data====
{| class="wikitable"
|name of submitted log file|| JSDB_1-METHYL-IMIDAZOLIUM_A_OPT_CHARGED.LOG
|-
|molecule||1-methyl-imidazolium A
|-
|method|| RB3LYP
|-
|basis set|| 3-21G
|-
||final energy|| -264.455119
|-
|RMS gradient|| 8.695e-06
|-
|point group|| C1
|}

====Convergence Data====
<pre>
Item Value Threshold Converged?
Maximum Force 0.000019 0.000450 YES
RMS Force 0.000006 0.000300 YES
Maximum Displacement 0.000444 0.001800 YES
RMS Displacement 0.000123 0.001200 YES
</pre>

<pre>
Low frequencies --- -0.0008 -0.0005 -0.0004 1.4143 2.7351 5.5935
Low frequencies --- 80.6776 248.1401 352.9172
</pre>
====Log File====
[[File:JSDB_1-METHYL-IMIDAZOLIUM_A_OPT_CHARGED.LOG]]

===Chloride Ion===

====Calculation Data====
{| class="wikitable"
|name of submitted log file|| JSDB_CHLORINE_OPT.LOG
|-
|molecule||Cl-
|-
|method|| RB3LYP
|-
|basis set|| 3-21G
|-
||final energy|| -458.057087
|-
|RMS gradient|| 0
|-
|point group|| Oh
|}

====Convergence Data====
<pre>
Item Value Threshold Converged?
Maximum Force 0.000000 0.000450 YES
RMS Force 0.000000 0.000300 YES
Maximum Displacement 0.000000 0.001800 YES
RMS Displacement 0.000000 0.001200 YES
</pre>

<pre>
Low frequencies --- -0.0066 -0.0066 -0.0066
</pre>

====Log File====
[[File:JSDB_CHLORINE_OPT.LOG]]

===1-Methyl-Imidazolium Chloride A===

====Calculation Data====
{| class="wikitable"
|name of submitted log file|| JSDB_1-METHYL-IMIDAZOLIUM_CHLORIDE_A_OPT.LOG
|-
|molecule||1-methyl-imidazolium chloride A
|-
|method|| RB3LYP
|-
|basis set|| 3-21G
|-
||final energy|| -722.687898
|-
|RMS gradient|| 1.6519e-05
|-
|point group|| C1
|}

====Convergence Data====
<pre>
Item Value Threshold Converged?
Maximum Force 0.000030 0.000450 YES
RMS Force 0.000009 0.000300 YES
Maximum Displacement 0.000713 0.001800 YES
RMS Displacement 0.000190 0.001200 YES
</pre>

<pre>
Low frequencies --- -5.1515 -2.5544 -0.0030 -0.0030 -0.0020 3.3027
Low frequencies --- 36.1863 63.7820 80.3632
</pre>

====Log File====
[[File:JSDB_1-METHYL-IMIDAZOLIUM_CHLORIDE_A_OPT.LOG]]

===1-Methyl-Imidazolium Chloride B===

====Calculation Data====
{| class="wikitable"
|name of submitted log file|| 1-METHYL-IMIDAZOLIUM_CHLORIDE_B_OPT2.LOG
|-
|molecule||1-methyl-imidazolium chloride B
|-
|method|| RB3LYP
|-
|basis set|| 3-21G
|-
||final energy|| -722.666200
|-
|RMS gradient|| 1.3228e-05
|-
|point group|| C1
|}

====Convergence Data====
<pre>
Item Value Threshold Converged?
Maximum Force 0.000031 0.000450 YES
RMS Force 0.000009 0.000300 YES
Maximum Displacement 0.003701 0.001800 NO
RMS Displacement 0.000761 0.001200 YES
</pre>

<pre>
Low frequencies --- -5.7636 -2.4971 -0.0015 0.0018 0.0032 2.4184
Low frequencies --- 45.4467 162.1595 198.7225
</pre>

====Log File====
[[File:1-METHYL-IMIDAZOLIUM_CHLORIDE_B_OPT2.LOG]]

===1,3-Dimethyl-Imidazolium===

====Calculation Data====
{| class="wikitable"
|name of submitted log file|| JSDB_1,3-DIMETHYL-IMIDAZOLIUM_C_OPTIMISATION2.LOG
|-
|molecule||1,3-Dimethyl-Imidazolium
|-
|method|| RB3LYP
|-
|basis set|| 3-21G
|-
||final energy|| -303.559223
|-
|RMS gradient|| 9.197e-06
|-
|point group|| C1
|}

====Convergence Data====
<pre>
Item Value Threshold Converged?
Maximum Force 0.000034 0.000450 YES
RMS Force 0.000005 0.000300 YES
Maximum Displacement 0.009909 0.001800 NO
RMS Displacement 0.002322 0.001200 NO
</pre>

<pre>
Low frequencies --- -0.0005 -0.0001 0.0003 0.4283 2.6233 4.4264
Low frequencies --- 71.9601 73.9046 193.3269
</pre>
====Log File====
[[File:JSDB_1,3-DIMETHYL-IMIDAZOLIUM_C_OPTIMISATION2.LOG]]

===1,3-Dimethyl-Imidazolium Chloride===

====Calculation Data====
{| class="wikitable"
|name of submitted log file|| JSDB_1-METHYL-IMIDAZOLIUM_CHLORIDE_C_OPT.LOG
|-
|molecule||1,3-Dimethyl-Imidazolium
|-
|method|| RB3LYP
|-
|basis set|| 3-21G
|-
||final energy|| -761.779525
|-
|RMS gradient|| 2.2055e-05
|-
|point group|| C1
|}
====Convergence Data====
<pre>
Item Value Threshold Converged?
Maximum Force 0.000046 0.000450 YES
RMS Force 0.000013 0.000300 YES
Maximum Displacement 0.001828 0.001800 NO
RMS Displacement 0.000422 0.001200 YES
</pre>

<pre>
Low frequencies --- -3.6667 -2.4799 -0.0026 -0.0024 0.0003 3.4255
Low frequencies --- 52.1960 102.5543 107.1904
</pre>

====Log File====
[[File:JSDB_1-METHYL-IMIDAZOLIUM_CHLORIDE_C_OPT.LOG]]

==Analysis of Trimethylammonium Chloride==
===Calculation Data===
{| class="wikitable"
|name of submitted log file|| BH3 Opt.log
|-
|molecule||C3H10NCl
|-
|method|| RB3LYP
|-
|basis set|| 3-21G
|-
||final energy|| -632.16208
|-
|RMS gradient|| 6.133e-06
|-
|point group|| C1
|}
===Convergence Data===

====Item Table====
<pre>
Item Value Threshold Converged?
Maximum Force 0.000017 0.000450 YES
RMS Force 0.000007 0.000300 YES
Maximum Displacement 0.002004 0.001800 NO
RMS Displacement 0.000651 0.001200 YES
</pre>

====Low Frequencies====
<pre>
Low frequencies --- -5.4821 -2.3017 -0.0033 -0.0020 0.0020 7.2673
Low frequencies --- 55.7661 56.4186 189.8351
</pre>

===Optimised Trimethylammonium Chloride LOG file===
[[File:TRIMETHYLAMMONIUM_CHLORIDE_OPT.LOG]]

===Optimised Trimethylammonium Chloride Molecule===
[[File:Trimethylammonium_chloride_snapshot.PNG|250px]]

===Jmol Rotatable Molecule===
<jmol><jmolApplet>
<title>Optimised Trimethylammonium Chloride Molecule</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>TRIMETHYLAMMONIUM_CHLORIDE_OPT.LOG</uploadedFileContents>
</jmolApplet></jmol>

===Scan Graph===
[[File:JSDB_Trimethcl.png|450px]]

==Analysis of BH3 Molecule==
===Calculation Data===
{| class="wikitable"
|name of submitted log file|| BH3 Opt.log
|-
|molecule||BH3
|-
|method|| RB3LYP
|-
|basis set|| 6-31G(d,p)
|-
||final energy|| -26.615324
|-
|RMS gradient|| 2.114e-06
|-
|point group|| D3H
|}

===Convergence Data===

====Item Table====
<pre>
Item Value Threshold Converged?
Maximum Force 0.000004 0.000015 YES
RMS Force 0.000003 0.000010 YES
Maximum Displacement 0.000017 0.000060 YES
RMS Displacement 0.000011 0.000040 YES
</pre>

====Low Frequencies====
<pre>
Low frequencies --- -11.6940 -11.6861 -6.5543 0.0007 0.0280 0.4289
Low frequencies --- 1162.9745 1213.1390 1213.1392
</pre>
====Optimised BH3 Log File====
[[Media:BH3_OPT.LOG]]

===Important Geometric Parameters===
r(B-H)=1.19Â 
θ (H-B-H)= 120°

===Optimised BH3 Molecule===
[[File:BH3_Optimised_Snapshot.PNG|150px]]

===Jmol Rotatable Molecule===
<jmol><jmolApplet>
<title>Optimised Borane Molecule</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>BH3_OPT.LOG</uploadedFileContents>
</jmolApplet></jmol>

===Infrared Info===
{| class="wikitable"
|Mode|| 1|| 2|| 3|| 4|| 5|| 6
|-
|Wavenumber(cm-1)|| 1163|| 1213|| 1213|| 2583|| 2716|| 2716
|-
|Symmetry|| A2|| E|| E|| A1|| E|| E
|-
|Intensity (arbitrary units)|| 93|| 14|| 14|| 0|| 126|| 126
|}

====Infrared Spectrum====
[[File:BH3_Optimised_IRspec.PNG|250px]]

==Analysis of NH3BH3 Molecule==
{| class="wikitable"
|name of submitted log file|| NH3BH3 opt2.log
|-
|molecule||NH3BH3
|-
|method|| RB3LYP
|-
|basis set|| 6-31G(d,p)
|-
||final energy|| -83.224689
|-
|RMS gradient|| 1.162e-06
|-
|point group|| C3V
|}

===Convergence Data===
<pre>
Item Value Threshold Converged?
Maximum Force 0.000002 0.000015 YES
RMS Force 0.000001 0.000010 YES
Maximum Displacement 0.000017 0.000060 YES
RMS Displacement 0.000008 0.000040 YES
</pre>

====Low Frequencies====
<pre>
Low frequencies --- -5.4185 -0.3223 -0.0475 0.0010 1.1367 1.2199
Low frequencies --- 263.2927 632.9711 638.4651
</pre>

===Important Geometric Parameters===
r(B-N)=1.67Â 
r(B-H)=1.21Â 
r(N-H)=1.02Â 
θ (H-B-H)= 114°
θ (H-N-H)= 108°

===Optimised NH3BH3===
[[File:NH3BH3_optimised_snapshot.PNG|150px]]

===Jmol Rotatable Molecule===
<jmol><jmolApplet>
<title>Optimised Ammonia Borane Molecule</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>NH3BH3_OPT2.LOG</uploadedFileContents>
</jmolApplet></jmol>

===NH3BH3 Log File===
[[Media:NH3BH3_OPT2.LOG]]

===Energies===
E(NH3)= -26.615324 au
E(BH3)= -56.557769 au
E(NH3BH3)= -83.224689 au

====Association Energy of NH3BH3====
E= -0.051596 au
E= -136 kJ/mol

== Lab marking ==
You have a good working wiki. It would be good if you present your work more neatly and clearly. Overall, a good attempt. If you have any specific question, do email Prof. Hunt

== NH3 molecule ==
===Calculation Data===
{| class="wikitable"
|name of submitted log file|| JSDB_NH3OPT-POP.log
|-
|molecule||NH3
|-
|method|| RB3LYP
|-
|basis set|| 6-31G(d,p)
|-
||final energy|| -56.557769
|-
|RMS gradient|| 1.53e-07
|-
|point group|| C3v
|}

===Convergence Data===

====Item Table====
<pre>
Item Value Threshold Converged?
Maximum Force 0.000000 0.000015 YES
RMS Force 0.000000 0.000010 YES
Maximum Displacement 0.000003 0.000060 YES
RMS Displacement 0.000001 0.000040 YES
</pre>

====Low Frequencies====
<pre>
Low frequencies --- -5.6864 -3.6131 -3.6124 0.0017 0.0048 0.0162
Low frequencies --- 1089.3674 1693.9284 1693.9284
</pre>

====Optimised NH3 Log File====
[[Media:JSDB NH3OPT-POP.LOG]]

===Optimised NH3 Molecule===
[[File:birdjo_nh3_optf.png|250px]]

===Optimised NH3 Molecule Rotatable Jmol===
<jmol><jmolApplet>
<title></title>
<color>black</color>
<size>200</size>
<uploadedFileContents>JSDB_NH3OPT-POP.LOG</uploadedFileContents>
</jmolApplet></jmol>

===Important Geometric Parameters===
r(N-H)=1.02Â 
θ (H-N-H)= 106°

===Infrared Information===

{| class="wikitable"
|Mode|| 1|| 2|| 3|| 4|| 5|| 6
|-
|Wavenumber(cm-1)|| 1089|| 1694|| 1694|| 3461|| 3590|| 3590
|-
|Symmetry|| A1|| E|| E|| A1|| E|| E
|-
|Intensity (arbitrary units)|| 145|| 14|| 14|| 1|| 0|| 0
|}

[[File:IR_spec_nh3.PNG]]

===Charge Distribution Data===
[[File:birdjo nh3 charge.PNG|350px]]

[[File:Birdjo_nh3_chargegrid.PNG]]

{| class="wikitable"
|Atom|| N|| H
|-
|Charge|| -1.13|| 0.38
|}

==Cis N2F2 molecule==
===Calculation Data===
{| class="wikitable"
|name of submitted log file|| birdjo_n2f2opt_pop.log
|-
|molecule||N2F2
|-
|method|| RB3LYP
|-
|basis set|| 6-31G(d,p)
|-
||final energy|| -309.01241
|-
|RMS gradient|| 3.17e-07
|-
|point group|| C2V
|}

===Convergence Data===
====Item Table====
<pre>
Item Value Threshold Converged?
Maximum Force 0.000001 0.000015 YES
RMS Force 0.000000 0.000010 YES
Maximum Displacement 0.000001 0.000060 YES
RMS Displacement 0.000001 0.000040 YES
</pre>

====Low Frequencies====

<pre>
Low frequencies --- 0.0016 0.0018 0.0018 3.2233 4.3533 5.0998
Low frequencies --- 347.8772 561.2472 771.6105
</pre>

====Optimised N2F2 Log File====
[[Media:BIRDJO_N2F2OPT_POP.LOG]]

===Optimised N2F2 Molecule===
[[File:Birdjo n2f2opt.PNG|250px]]

Why are there no bonds?

The reason there appears to be no bonds present is because Gaussview only represents bonds within a certain distance parameter. So the N-F bonds are in fact present; they are just not represented on the programme as they are outside this parameter.

===Optimised N2F2 Molecule===
<jmol><jmolApplet>
<title></title>
<color>black</color>
<size>200</size>
<uploadedFileContents>BIRDJO_N2F2OPT_POP.LOG</uploadedFileContents>
</jmolApplet></jmol>

===Important Geometric Parameters===
r(N-F)=1.22Â 
r(N-F)=1.39Â 
θ (F-N-N)=114° 
θ (F-N-N-F)=0°

===Infrared Information===
<pre>
Low frequencies --- 0.0016 0.0018 0.0018 3.2233 4.3533 5.0998
Low frequencies --- 347.8772 561.2472 771.6105
</pre>

{| class="wikitable"
|Mode|| 1|| 2|| 3|| 4|| 5|| 6
|-
|Wavenumber(cm-1)|| 348|| 561|| 772|| 949|| 987|| 1637
|-
|Symmetry|| A1|| A2|| B2|| A1|| B2|| A1
|-
|Intensity (arbitrary units)|| 1|| 0|| 75|| 75|| 81|| 21
|}

[[File:IR_spec_n2f2.PNG]]

Based on the 3N-6 rule we would expect to see 6 vibrational modes, so why do we only see 4 on the IR spectrum?
Because mode 1 at 348cm-1 and mode 2 at 561cm-1 have essentially no absorption value so they are not present on the spectrum.

Which vibration is the asymmetric N-F stretch?
The asymmetric N-F stretch is at 949cm-1.

What is the nature of the highest energy vibration?
It is a symmetric stretch between the two N atoms.

===Charge Distribution Data===
[[File:N2f2_chargedist.PNG]]

[[File:Birdjo_n2f2_chargegrid.PNG]]

{| class="wikitable"
|Atom|| N|| F
|-
|Charge|| 0.22|| -0.22
|}

===Molecular Orbital Data===

Which MOs are the core MOs?

MOs 1 and 2 are the core S orbitals for the Fluorine atoms
MOs 3 and 4 are the core S orbitals for the Nitrogen atoms

===MO9 Image:===
[[File:Birdjo_n2f2_mo9.PNG]]

===LCAO Diagram of MO9===
[[File:MO9_LCAO.JPG|250px]]

Birdjo

2026-05-28T08:08:29Z

Birdjo: /* Refined Scan Graphs */

==Analysis of 1-Methyl-Imidazolium Chloride and 1,3-Dimethyl-Imidazolium Chloride==
===Tabulated Data===
{| class="wikitable"
|Ion|| H-Cl distance (Å)|| C-H distance (Å)|| N-H distance (Å)|| Total Energy (AU)|| Ion Energy (AU)|| Cl- Energy (AU)|| ΔE (AU)|| ΔE (kj/mol)
|-
|A||1.719|| ||1.178|| -722.687898|| -264.455119|| -458.057087|| -0.175692|| -461
|-
|B|| 2.135|| 1.104|| || -722.666200|| -264.455119|| -458.057087|| -0.153994|| -404
|-
|C|| 2.030|| 1.118|| || -761.779525|| -303.559223|| -458.057087||-0.163215|| -429
|}

====The Two Protonation States of Isomer A====
[[File:1-methyl-imidazolium_A_moldraw_1.JPG|250px]]
[[File:1-methyl-imidazolium_A_moldraw_2.JPG|250px]]

====Raw Unedited Scan Graphs====
[[File:Scan_of_Trimethylammonium_chloride_graph.PNG|450px]]
[[File:JSDB_1-methyl-imidazolium_chloride_A_Rigid_scan_graph.PNG|450px]]

====Refined Scan Graphs====
[[File:1methylimidazolium_chloride_A_graph_official.png|450px]]
[[File:JSDB_Comparison_Graph.png|450px]]

===Discussion===
The calculated geometries and association energies indicate significant differences in the stability and hydrogen-bonding behaviour of structures A, B, and C. The most stable associated structure was A, with an association energy of −461 kJ mol⁻¹. While structures B and C were less stabilised upon association, with association energies of −404 and −429 kJ mol⁻¹ respectively. The more negative association energy for A indicates that its formation is more energetically favourable than formation of the other structures.

The van der Waals radii are approximately 1.20 Å for H and 1.75 Å for Cl, giving a combined distance of approximately 2.95 Å. All calculated H···Cl distances (1.719–2.135 Å) are substantially shorter than this value, indicating attractive hydrogen bond interactions. Structure A showed the shortest H···Cl distance (1.719 Å), suggesting the strongest hydrogen bonding interaction. Structures B and C showed longer H···Cl separations (2.135 Å and 2.030 Å respectively), meaning their interactions are weaker.

The greater stability of structure A can be makes sense due to the location of the proton. In A, deprotonation occurs at nitrogen, producing an N–H···Cl interaction. Nitrogen is more electronegative than carbon and therefore polarises the N–H bond more strongly, increasing the partial positive charge on hydrogen and strengthening its interaction with chloride. This is supported by both the shorter H···Cl distance and the more favourable association energy observed for A. While, structures B and C involve C–H···Cl interactions, which will be weaker because the C–H bonds are less polar and therefore worse hydrogen bond donors. The relative energy between A and B of 57 kJ mol⁻¹, shows greater stabilisation of A relative to B and further supports this idea.

Structure C is more strongly stabilised upon association than B despite both involving C-deprotonated structures. The association energy of C (−429 kJ mol⁻¹) is approximately 25 kJ mol⁻¹ more favourable than B (−404 kJ mol⁻¹), which correlates with the shorter H···Cl distance in C (2.030 Å compared with 2.135 Å in B). Structure C has the C-H being deprotonated adjacent to two N atoms in the structure. Leading to a greater dipole overall than C which only has one N atom adjacent to the C-H, and therefore leading to a greater interaction with the chloride.

Overall, the results demonstrate that association involving the N-deprotonated structure is energetically preferred over association involving the C-deprotonated structures.

==Calculation and Convergence Proof for Each Molecule==
===1-Methyl-Imidazolium A===
====Calculation Data====
{| class="wikitable"
|name of submitted log file|| JSDB_1-METHYL-IMIDAZOLIUM_A_OPT_CHARGED.LOG
|-
|molecule||1-methyl-imidazolium A
|-
|method|| RB3LYP
|-
|basis set|| 3-21G
|-
||final energy|| -264.455119
|-
|RMS gradient|| 8.695e-06
|-
|point group|| C1
|}

====Convergence Data====
<pre>
Item Value Threshold Converged?
Maximum Force 0.000019 0.000450 YES
RMS Force 0.000006 0.000300 YES
Maximum Displacement 0.000444 0.001800 YES
RMS Displacement 0.000123 0.001200 YES
</pre>

<pre>
Low frequencies --- -0.0008 -0.0005 -0.0004 1.4143 2.7351 5.5935
Low frequencies --- 80.6776 248.1401 352.9172
</pre>
====Log File====
[[File:JSDB_1-METHYL-IMIDAZOLIUM_A_OPT_CHARGED.LOG]]

===Chloride Ion===

====Calculation Data====
{| class="wikitable"
|name of submitted log file|| JSDB_CHLORINE_OPT.LOG
|-
|molecule||Cl-
|-
|method|| RB3LYP
|-
|basis set|| 3-21G
|-
||final energy|| -458.057087
|-
|RMS gradient|| 0
|-
|point group|| Oh
|}

====Convergence Data====
<pre>
Item Value Threshold Converged?
Maximum Force 0.000000 0.000450 YES
RMS Force 0.000000 0.000300 YES
Maximum Displacement 0.000000 0.001800 YES
RMS Displacement 0.000000 0.001200 YES
</pre>

<pre>
Low frequencies --- -0.0066 -0.0066 -0.0066
</pre>

====Log File====
[[File:JSDB_CHLORINE_OPT.LOG]]

===1-Methyl-Imidazolium Chloride A===

====Calculation Data====
{| class="wikitable"
|name of submitted log file|| JSDB_1-METHYL-IMIDAZOLIUM_CHLORIDE_A_OPT.LOG
|-
|molecule||1-methyl-imidazolium chloride A
|-
|method|| RB3LYP
|-
|basis set|| 3-21G
|-
||final energy|| -722.687898
|-
|RMS gradient|| 1.6519e-05
|-
|point group|| C1
|}

====Convergence Data====
<pre>
Item Value Threshold Converged?
Maximum Force 0.000030 0.000450 YES
RMS Force 0.000009 0.000300 YES
Maximum Displacement 0.000713 0.001800 YES
RMS Displacement 0.000190 0.001200 YES
</pre>

<pre>
Low frequencies --- -5.1515 -2.5544 -0.0030 -0.0030 -0.0020 3.3027
Low frequencies --- 36.1863 63.7820 80.3632
</pre>

====Log File====
[[File:JSDB_1-METHYL-IMIDAZOLIUM_CHLORIDE_A_OPT.LOG]]

===1-Methyl-Imidazolium Chloride B===

====Calculation Data====
{| class="wikitable"
|name of submitted log file|| 1-METHYL-IMIDAZOLIUM_CHLORIDE_B_OPT2.LOG
|-
|molecule||1-methyl-imidazolium chloride B
|-
|method|| RB3LYP
|-
|basis set|| 3-21G
|-
||final energy|| -722.666200
|-
|RMS gradient|| 1.3228e-05
|-
|point group|| C1
|}

====Convergence Data====
<pre>
Item Value Threshold Converged?
Maximum Force 0.000031 0.000450 YES
RMS Force 0.000009 0.000300 YES
Maximum Displacement 0.003701 0.001800 NO
RMS Displacement 0.000761 0.001200 YES
</pre>

<pre>
Low frequencies --- -5.7636 -2.4971 -0.0015 0.0018 0.0032 2.4184
Low frequencies --- 45.4467 162.1595 198.7225
</pre>

====Log File====
[[File:1-METHYL-IMIDAZOLIUM_CHLORIDE_B_OPT2.LOG]]

===1,3-Dimethyl-Imidazolium===

====Calculation Data====
{| class="wikitable"
|name of submitted log file|| JSDB_1,3-DIMETHYL-IMIDAZOLIUM_C_OPTIMISATION2.LOG
|-
|molecule||1,3-Dimethyl-Imidazolium
|-
|method|| RB3LYP
|-
|basis set|| 3-21G
|-
||final energy|| -303.559223
|-
|RMS gradient|| 9.197e-06
|-
|point group|| C1
|}

====Convergence Data====
<pre>
Item Value Threshold Converged?
Maximum Force 0.000034 0.000450 YES
RMS Force 0.000005 0.000300 YES
Maximum Displacement 0.009909 0.001800 NO
RMS Displacement 0.002322 0.001200 NO
</pre>

<pre>
Low frequencies --- -0.0005 -0.0001 0.0003 0.4283 2.6233 4.4264
Low frequencies --- 71.9601 73.9046 193.3269
</pre>
====Log File====
[[File:JSDB_1,3-DIMETHYL-IMIDAZOLIUM_C_OPTIMISATION2.LOG]]

===1,3-Dimethyl-Imidazolium Chloride===

====Calculation Data====
{| class="wikitable"
|name of submitted log file|| JSDB_1-METHYL-IMIDAZOLIUM_CHLORIDE_C_OPT.LOG
|-
|molecule||1,3-Dimethyl-Imidazolium
|-
|method|| RB3LYP
|-
|basis set|| 3-21G
|-
||final energy|| -761.779525
|-
|RMS gradient|| 2.2055e-05
|-
|point group|| C1
|}
====Convergence Data====
<pre>
Item Value Threshold Converged?
Maximum Force 0.000046 0.000450 YES
RMS Force 0.000013 0.000300 YES
Maximum Displacement 0.001828 0.001800 NO
RMS Displacement 0.000422 0.001200 YES
</pre>

<pre>
Low frequencies --- -3.6667 -2.4799 -0.0026 -0.0024 0.0003 3.4255
Low frequencies --- 52.1960 102.5543 107.1904
</pre>

====Log File====
[[File:JSDB_1-METHYL-IMIDAZOLIUM_CHLORIDE_C_OPT.LOG]]

==Analysis of Trimethylammonium Chloride==
===Calculation Data===
{| class="wikitable"
|name of submitted log file|| BH3 Opt.log
|-
|molecule||C3H10NCl
|-
|method|| RB3LYP
|-
|basis set|| 3-21G
|-
||final energy|| -632.16208
|-
|RMS gradient|| 6.133e-06
|-
|point group|| C1
|}
===Convergence Data===

====Item Table====
<pre>
Item Value Threshold Converged?
Maximum Force 0.000017 0.000450 YES
RMS Force 0.000007 0.000300 YES
Maximum Displacement 0.002004 0.001800 NO
RMS Displacement 0.000651 0.001200 YES
</pre>

====Low Frequencies====
<pre>
Low frequencies --- -5.4821 -2.3017 -0.0033 -0.0020 0.0020 7.2673
Low frequencies --- 55.7661 56.4186 189.8351
</pre>

===Optimised Trimethylammonium Chloride LOG file===
[[File:TRIMETHYLAMMONIUM_CHLORIDE_OPT.LOG]]

===Optimised Trimethylammonium Chloride Molecule===
[[File:Trimethylammonium_chloride_snapshot.PNG|250px]]

===Jmol Rotatable Molecule===
<jmol><jmolApplet>
<title>Optimised Trimethylammonium Chloride Molecule</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>TRIMETHYLAMMONIUM_CHLORIDE_OPT.LOG</uploadedFileContents>
</jmolApplet></jmol>

===Scan Graph===
[[File:JSDB_Trimethcl.png|450px]]

==Analysis of BH3 Molecule==
===Calculation Data===
{| class="wikitable"
|name of submitted log file|| BH3 Opt.log
|-
|molecule||BH3
|-
|method|| RB3LYP
|-
|basis set|| 6-31G(d,p)
|-
||final energy|| -26.615324
|-
|RMS gradient|| 2.114e-06
|-
|point group|| D3H
|}

===Convergence Data===

====Item Table====
<pre>
Item Value Threshold Converged?
Maximum Force 0.000004 0.000015 YES
RMS Force 0.000003 0.000010 YES
Maximum Displacement 0.000017 0.000060 YES
RMS Displacement 0.000011 0.000040 YES
</pre>

====Low Frequencies====
<pre>
Low frequencies --- -11.6940 -11.6861 -6.5543 0.0007 0.0280 0.4289
Low frequencies --- 1162.9745 1213.1390 1213.1392
</pre>
====Optimised BH3 Log File====
[[Media:BH3_OPT.LOG]]

===Important Geometric Parameters===
r(B-H)=1.19Â 
θ (H-B-H)= 120°

===Optimised BH3 Molecule===
[[File:BH3_Optimised_Snapshot.PNG|150px]]

===Jmol Rotatable Molecule===
<jmol><jmolApplet>
<title>Optimised Borane Molecule</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>BH3_OPT.LOG</uploadedFileContents>
</jmolApplet></jmol>

===Infrared Info===
{| class="wikitable"
|Mode|| 1|| 2|| 3|| 4|| 5|| 6
|-
|Wavenumber(cm-1)|| 1163|| 1213|| 1213|| 2583|| 2716|| 2716
|-
|Symmetry|| A2|| E|| E|| A1|| E|| E
|-
|Intensity (arbitrary units)|| 93|| 14|| 14|| 0|| 126|| 126
|}

====Infrared Spectrum====
[[File:BH3_Optimised_IRspec.PNG|250px]]

==Analysis of NH3BH3 Molecule==
{| class="wikitable"
|name of submitted log file|| NH3BH3 opt2.log
|-
|molecule||NH3BH3
|-
|method|| RB3LYP
|-
|basis set|| 6-31G(d,p)
|-
||final energy|| -83.224689
|-
|RMS gradient|| 1.162e-06
|-
|point group|| C3V
|}

===Convergence Data===
<pre>
Item Value Threshold Converged?
Maximum Force 0.000002 0.000015 YES
RMS Force 0.000001 0.000010 YES
Maximum Displacement 0.000017 0.000060 YES
RMS Displacement 0.000008 0.000040 YES
</pre>

====Low Frequencies====
<pre>
Low frequencies --- -5.4185 -0.3223 -0.0475 0.0010 1.1367 1.2199
Low frequencies --- 263.2927 632.9711 638.4651
</pre>

===Important Geometric Parameters===
r(B-N)=1.67Â 
r(B-H)=1.21Â 
r(N-H)=1.02Â 
θ (H-B-H)= 114°
θ (H-N-H)= 108°

===Optimised NH3BH3===
[[File:NH3BH3_optimised_snapshot.PNG|150px]]

===Jmol Rotatable Molecule===
<jmol><jmolApplet>
<title>Optimised Ammonia Borane Molecule</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>NH3BH3_OPT2.LOG</uploadedFileContents>
</jmolApplet></jmol>

===NH3BH3 Log File===
[[Media:NH3BH3_OPT2.LOG]]

===Energies===
E(NH3)= -26.615324 au
E(BH3)= -56.557769 au
E(NH3BH3)= -83.224689 au

====Association Energy of NH3BH3====
E= -0.051596 au
E= -136 kJ/mol

== Lab marking ==
You have a good working wiki. It would be good if you present your work more neatly and clearly. Overall, a good attempt. If you have any specific question, do email Prof. Hunt

== NH3 molecule ==
===Calculation Data===
{| class="wikitable"
|name of submitted log file|| JSDB_NH3OPT-POP.log
|-
|molecule||NH3
|-
|method|| RB3LYP
|-
|basis set|| 6-31G(d,p)
|-
||final energy|| -56.557769
|-
|RMS gradient|| 1.53e-07
|-
|point group|| C3v
|}

===Convergence Data===

====Item Table====
<pre>
Item Value Threshold Converged?
Maximum Force 0.000000 0.000015 YES
RMS Force 0.000000 0.000010 YES
Maximum Displacement 0.000003 0.000060 YES
RMS Displacement 0.000001 0.000040 YES
</pre>

====Low Frequencies====
<pre>
Low frequencies --- -5.6864 -3.6131 -3.6124 0.0017 0.0048 0.0162
Low frequencies --- 1089.3674 1693.9284 1693.9284
</pre>

====Optimised NH3 Log File====
[[Media:JSDB NH3OPT-POP.LOG]]

===Optimised NH3 Molecule===
[[File:birdjo_nh3_optf.png|250px]]

===Optimised NH3 Molecule Rotatable Jmol===
<jmol><jmolApplet>
<title></title>
<color>black</color>
<size>200</size>
<uploadedFileContents>JSDB_NH3OPT-POP.LOG</uploadedFileContents>
</jmolApplet></jmol>

===Important Geometric Parameters===
r(N-H)=1.02Â 
θ (H-N-H)= 106°

===Infrared Information===

{| class="wikitable"
|Mode|| 1|| 2|| 3|| 4|| 5|| 6
|-
|Wavenumber(cm-1)|| 1089|| 1694|| 1694|| 3461|| 3590|| 3590
|-
|Symmetry|| A1|| E|| E|| A1|| E|| E
|-
|Intensity (arbitrary units)|| 145|| 14|| 14|| 1|| 0|| 0
|}

[[File:IR_spec_nh3.PNG]]

===Charge Distribution Data===
[[File:birdjo nh3 charge.PNG|350px]]

[[File:Birdjo_nh3_chargegrid.PNG]]

{| class="wikitable"
|Atom|| N|| H
|-
|Charge|| -1.13|| 0.38
|}

==Cis N2F2 molecule==
===Calculation Data===
{| class="wikitable"
|name of submitted log file|| birdjo_n2f2opt_pop.log
|-
|molecule||N2F2
|-
|method|| RB3LYP
|-
|basis set|| 6-31G(d,p)
|-
||final energy|| -309.01241
|-
|RMS gradient|| 3.17e-07
|-
|point group|| C2V
|}

===Convergence Data===
====Item Table====
<pre>
Item Value Threshold Converged?
Maximum Force 0.000001 0.000015 YES
RMS Force 0.000000 0.000010 YES
Maximum Displacement 0.000001 0.000060 YES
RMS Displacement 0.000001 0.000040 YES
</pre>

====Low Frequencies====

<pre>
Low frequencies --- 0.0016 0.0018 0.0018 3.2233 4.3533 5.0998
Low frequencies --- 347.8772 561.2472 771.6105
</pre>

====Optimised N2F2 Log File====
[[Media:BIRDJO_N2F2OPT_POP.LOG]]

===Optimised N2F2 Molecule===
[[File:Birdjo n2f2opt.PNG|250px]]

Why are there no bonds?

The reason there appears to be no bonds present is because Gaussview only represents bonds within a certain distance parameter. So the N-F bonds are in fact present; they are just not represented on the programme as they are outside this parameter.

===Optimised N2F2 Molecule===
<jmol><jmolApplet>
<title></title>
<color>black</color>
<size>200</size>
<uploadedFileContents>BIRDJO_N2F2OPT_POP.LOG</uploadedFileContents>
</jmolApplet></jmol>

===Important Geometric Parameters===
r(N-F)=1.22Â 
r(N-F)=1.39Â 
θ (F-N-N)=114° 
θ (F-N-N-F)=0°

===Infrared Information===
<pre>
Low frequencies --- 0.0016 0.0018 0.0018 3.2233 4.3533 5.0998
Low frequencies --- 347.8772 561.2472 771.6105
</pre>

{| class="wikitable"
|Mode|| 1|| 2|| 3|| 4|| 5|| 6
|-
|Wavenumber(cm-1)|| 348|| 561|| 772|| 949|| 987|| 1637
|-
|Symmetry|| A1|| A2|| B2|| A1|| B2|| A1
|-
|Intensity (arbitrary units)|| 1|| 0|| 75|| 75|| 81|| 21
|}

[[File:IR_spec_n2f2.PNG]]

Based on the 3N-6 rule we would expect to see 6 vibrational modes, so why do we only see 4 on the IR spectrum?
Because mode 1 at 348cm-1 and mode 2 at 561cm-1 have essentially no absorption value so they are not present on the spectrum.

Which vibration is the asymmetric N-F stretch?
The asymmetric N-F stretch is at 949cm-1.

What is the nature of the highest energy vibration?
It is a symmetric stretch between the two N atoms.

===Charge Distribution Data===
[[File:N2f2_chargedist.PNG]]

[[File:Birdjo_n2f2_chargegrid.PNG]]

{| class="wikitable"
|Atom|| N|| F
|-
|Charge|| 0.22|| -0.22
|}

===Molecular Orbital Data===

Which MOs are the core MOs?

MOs 1 and 2 are the core S orbitals for the Fluorine atoms
MOs 3 and 4 are the core S orbitals for the Nitrogen atoms

===MO9 Image:===
[[File:Birdjo_n2f2_mo9.PNG]]

===LCAO Diagram of MO9===
[[File:MO9_LCAO.JPG|250px]]

2026-05-28T07:44:23Z

Birdjo: /* Diagrams */

==Scan Data==
===Tabulated Data===
{| class="wikitable"
|Ion|| H-Cl distance (Å)|| C-H distance (Å)|| N-H distance (Å)|| Total Energy (AU)|| Ion Energy (AU)|| Cl- Energy (AU)|| ΔE (AU)|| ΔE (kj/mol)
|-
|A||1.719|| ||1.178|| -722.687898|| -264.455119|| -458.057087|| -0.175692|| -461
|-
|B|| 2.135|| 1.104|| || -722.666200|| -264.455119|| -458.057087|| -0.153994|| -404
|-
|C|| 2.030|| 1.118|| || -761.779525|| -303.559223|| -458.057087||-0.163215|| -429
|}

====Diagrams====
[File:1-methyl-imidazolium_A_moldraw_1png.png|450px]]
[Media:1-methyl-imidazolium_A_moldraw_2.JPG|450px]]

====Scan Graphs====
[[File:JSDB_1meimidclA.png|450px]]
[[File:JSDB_Comparison_Graph.png|450px]]

====Raw Unedited Graphs====
[[File:Scan_of_Trimethylammonium_chloride_graph.PNG|450px]]
[[File:JSDB_1-methyl-imidazolium_chloride_A_Rigid_scan_graph.PNG|450px]]

===Discussion===
The calculated geometries and association energies indicate significant differences in the stability and hydrogen-bonding behaviour of structures A, B, and C. The most stable associated structure was A, with an association energy of −461 kJ mol⁻¹. While structures B and C were less stabilised upon association, with association energies of −404 and −429 kJ mol⁻¹ respectively. The more negative association energy for A indicates that its formation is more energetically favourable than formation of the other structures.
Comparison of the H···Cl distances with the sum of the van der Waals radii of H and Cl provides evidence for hydrogen bonding. The van der Waals radii are approximately 1.20 Å for H and 1.75 Å for Cl, giving a combined distance of approximately 2.95 Å. All calculated H···Cl distances (1.719–2.135 Å) are substantially shorter than this value, indicating attractive interactions consistent with hydrogen bonding. Conformer A exhibited the shortest H···Cl distance (1.719 Å), suggesting the strongest hydrogen-bonding interaction. Conformers B and C showed longer H···Cl separations (2.135 Å and 2.030 Å respectively), meaning they are interacting weaker.
The greater stability of conformer A can be rationalised by the location of deprotonation. In A, deprotonation occurs at nitrogen, producing an N–H···Cl interaction. Nitrogen is more electronegative than carbon and therefore polarises the N–H bond more strongly, increasing the partial positive charge on hydrogen and strengthening its interaction with chloride. This is supported by both the shorter H···Cl distance and the more favourable association energy observed for A. While, structures B and C involve C–H···Cl interactions, which will be weaker because the C–H bonds are less polar and therefore worse hydrogen bond donors. The relative energy between A and B of 57 kJ mol⁻¹, shows greater stabilisation of A relative to B and further supports this idea.
Structure C is more strongly stabilised upon association than B despite both involving C-deprotonated structures. The association energy of C (−429 kJ mol⁻¹) is approximately 25 kJ mol⁻¹ more favourable than B (−404 kJ mol⁻¹), which correlates with the shorter H···Cl distance in C (2.030 Å compared with 2.135 Å in B). Structure C has the C-H being deprotonated adjacent to two N atoms in the structure. Leading to a greater dipole overall than C which only has one N atom adjacent to the C-H, and therefore leading to a greater interaction with the chloride.
Overall, the results demonstrate that association involving the N-deprotonated structure is energetically preferred over association involving the C-deprotonated structures.

==Calculation and Convergence Proof for Each Molecule==
===1-Methyl-Imidazolium A===
====Calculation Data====
{| class="wikitable"
|name of submitted log file|| JSDB_1-METHYL-IMIDAZOLIUM_A_OPT_CHARGED.LOG
|-
|molecule||1-methyl-imidazolium A
|-
|method|| RB3LYP
|-
|basis set|| 3-21G
|-
||final energy|| -264.455119
|-
|RMS gradient|| 8.695e-06
|-
|point group|| C1
|}

====Convergence Data====
<pre>
Item Value Threshold Converged?
Maximum Force 0.000019 0.000450 YES
RMS Force 0.000006 0.000300 YES
Maximum Displacement 0.000444 0.001800 YES
RMS Displacement 0.000123 0.001200 YES
</pre>

<pre>
Low frequencies --- -0.0008 -0.0005 -0.0004 1.4143 2.7351 5.5935
Low frequencies --- 80.6776 248.1401 352.9172
</pre>
====Log File====
[[File:JSDB_1-METHYL-IMIDAZOLIUM_A_OPT_CHARGED.LOG]]

===Chloride Ion===

====Calculation Data====
{| class="wikitable"
|name of submitted log file|| JSDB_CHLORINE_OPT.LOG
|-
|molecule||Cl-
|-
|method|| RB3LYP
|-
|basis set|| 3-21G
|-
||final energy|| -458.057087
|-
|RMS gradient|| 0
|-
|point group|| Oh
|}

====Convergence Data====
<pre>
Item Value Threshold Converged?
Maximum Force 0.000000 0.000450 YES
RMS Force 0.000000 0.000300 YES
Maximum Displacement 0.000000 0.001800 YES
RMS Displacement 0.000000 0.001200 YES
</pre>

<pre>
Low frequencies --- -0.0066 -0.0066 -0.0066
</pre>

====Log File====
[[File:JSDB_CHLORINE_OPT.LOG]]

===1-Methyl-Imidazolium Chloride A===

====Calculation Data====
{| class="wikitable"
|name of submitted log file|| JSDB_1-METHYL-IMIDAZOLIUM_CHLORIDE_A_OPT.LOG
|-
|molecule||1-methyl-imidazolium chloride A
|-
|method|| RB3LYP
|-
|basis set|| 3-21G
|-
||final energy|| -722.687898
|-
|RMS gradient|| 1.6519e-05
|-
|point group|| C1
|}

====Convergence Data====
<pre>
Item Value Threshold Converged?
Maximum Force 0.000030 0.000450 YES
RMS Force 0.000009 0.000300 YES
Maximum Displacement 0.000713 0.001800 YES
RMS Displacement 0.000190 0.001200 YES
</pre>

<pre>
Low frequencies --- -5.1515 -2.5544 -0.0030 -0.0030 -0.0020 3.3027
Low frequencies --- 36.1863 63.7820 80.3632
</pre>

====Log File====
[[File:JSDB_1-METHYL-IMIDAZOLIUM_CHLORIDE_A_OPT.LOG]]

===1-Methyl-Imidazolium Chloride B===

====Calculation Data====
{| class="wikitable"
|name of submitted log file|| 1-METHYL-IMIDAZOLIUM_CHLORIDE_B_OPT2.LOG
|-
|molecule||1-methyl-imidazolium chloride B
|-
|method|| RB3LYP
|-
|basis set|| 3-21G
|-
||final energy|| -722.666200
|-
|RMS gradient|| 1.3228e-05
|-
|point group|| C1
|}

====Convergence Data====
<pre>
Item Value Threshold Converged?
Maximum Force 0.000031 0.000450 YES
RMS Force 0.000009 0.000300 YES
Maximum Displacement 0.003701 0.001800 NO
RMS Displacement 0.000761 0.001200 YES
</pre>

<pre>
Low frequencies --- -5.7636 -2.4971 -0.0015 0.0018 0.0032 2.4184
Low frequencies --- 45.4467 162.1595 198.7225
</pre>

====Log File====
[[File:1-METHYL-IMIDAZOLIUM_CHLORIDE_B_OPT2.LOG]]

===1,3-Dimethyl-Imidazolium===

====Calculation Data====
{| class="wikitable"
|name of submitted log file|| JSDB_1,3-DIMETHYL-IMIDAZOLIUM_C_OPTIMISATION2.LOG
|-
|molecule||1,3-Dimethyl-Imidazolium
|-
|method|| RB3LYP
|-
|basis set|| 3-21G
|-
||final energy|| -303.559223
|-
|RMS gradient|| 9.197e-06
|-
|point group|| C1
|}

====Convergence Data====
<pre>
Item Value Threshold Converged?
Maximum Force 0.000034 0.000450 YES
RMS Force 0.000005 0.000300 YES
Maximum Displacement 0.009909 0.001800 NO
RMS Displacement 0.002322 0.001200 NO
</pre>

<pre>
Low frequencies --- -0.0005 -0.0001 0.0003 0.4283 2.6233 4.4264
Low frequencies --- 71.9601 73.9046 193.3269
</pre>
====Log File====
[[File:JSDB_1,3-DIMETHYL-IMIDAZOLIUM_C_OPTIMISATION2.LOG]]

===1,3-Dimethyl-Imidazolium Chloride===

====Calculation Data====
{| class="wikitable"
|name of submitted log file|| JSDB_1-METHYL-IMIDAZOLIUM_CHLORIDE_C_OPT.LOG
|-
|molecule||1,3-Dimethyl-Imidazolium
|-
|method|| RB3LYP
|-
|basis set|| 3-21G
|-
||final energy|| -761.779525
|-
|RMS gradient|| 2.2055e-05
|-
|point group|| C1
|}
====Convergence Data====
<pre>
Item Value Threshold Converged?
Maximum Force 0.000046 0.000450 YES
RMS Force 0.000013 0.000300 YES
Maximum Displacement 0.001828 0.001800 NO
RMS Displacement 0.000422 0.001200 YES
</pre>

<pre>
Low frequencies --- -3.6667 -2.4799 -0.0026 -0.0024 0.0003 3.4255
Low frequencies --- 52.1960 102.5543 107.1904
</pre>

====Log File====
[[File:JSDB_1-METHYL-IMIDAZOLIUM_CHLORIDE_C_OPT.LOG]]

==Trimethylammonium Chloride==
===Calculation Data===
{| class="wikitable"
|name of submitted log file|| BH3 Opt.log
|-
|molecule||C3H10NCl
|-
|method|| RB3LYP
|-
|basis set|| 3-21G
|-
||final energy|| -632.16208
|-
|RMS gradient|| 6.133e-06
|-
|point group|| C1
|}
===Convergence Data===

====Item Table====
<pre>
Item Value Threshold Converged?
Maximum Force 0.000017 0.000450 YES
RMS Force 0.000007 0.000300 YES
Maximum Displacement 0.002004 0.001800 NO
RMS Displacement 0.000651 0.001200 YES
</pre>

====Low Frequencies====
<pre>
Low frequencies --- -5.4821 -2.3017 -0.0033 -0.0020 0.0020 7.2673
Low frequencies --- 55.7661 56.4186 189.8351
</pre>

===Optimised C3H10NCl LOG file===
[[File:TRIMETHYLAMMONIUM_CHLORIDE_OPT.LOG]]

===Optimised C3H10NCl Molecule===
[[File:Trimethylammonium_chloride_snapshot.PNG|250px]]

===Jmol Rotatable Molecule===
<jmol><jmolApplet>
<title>Optimised C3H10NCl Molecule</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>TRIMETHYLAMMONIUM_CHLORIDE_OPT.LOG</uploadedFileContents>
</jmolApplet></jmol>

===Scan Graph===
[[File:JSDB_Trimethcl.png|450px]]

==BH3 Molecule==
===Calculation Data===
{| class="wikitable"
|name of submitted log file|| BH3 Opt.log
|-
|molecule||BH3
|-
|method|| RB3LYP
|-
|basis set|| 6-31G(d,p)
|-
||final energy|| -26.615324
|-
|RMS gradient|| 2.114e-06
|-
|point group|| D3H
|}

===Convergence Data===

====Item Table====
<pre>
Item Value Threshold Converged?
Maximum Force 0.000004 0.000015 YES
RMS Force 0.000003 0.000010 YES
Maximum Displacement 0.000017 0.000060 YES
RMS Displacement 0.000011 0.000040 YES
</pre>

====Low Frequencies====
<pre>
Low frequencies --- -11.6940 -11.6861 -6.5543 0.0007 0.0280 0.4289
Low frequencies --- 1162.9745 1213.1390 1213.1392
</pre>
====Optimised BH3 Log File====
[[Media:BH3_OPT.LOG]]

===Important Geometric Parameters===
r(B-H)=1.19Â 
θ (H-B-H)= 120°

===Optimised BH3 Molecule===
[[File:BH3_Optimised_Snapshot.PNG|150px]]

===Jmol Rotatable Molecule===
<jmol><jmolApplet>
<title>Optimised BH3 Molecule</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>BH3_OPT.LOG</uploadedFileContents>
</jmolApplet></jmol>

===Infrared Info===
{| class="wikitable"
|Mode|| 1|| 2|| 3|| 4|| 5|| 6
|-
|Wavenumber(cm-1)|| 1163|| 1213|| 1213|| 2583|| 2716|| 2716
|-
|Symmetry|| A2|| E|| E|| A1|| E|| E
|-
|Intensity (arbitrary units)|| 93|| 14|| 14|| 0|| 126|| 126
|}

====Infrared Spectrum====
[[File:BH3_Optimised_IRspec.PNG|250px]]

==NH3BH3 Molecule==
{| class="wikitable"
|name of submitted log file|| NH3BH3 opt2.log
|-
|molecule||NH3BH3
|-
|method|| RB3LYP
|-
|basis set|| 6-31G(d,p)
|-
||final energy|| -83.224689
|-
|RMS gradient|| 1.162e-06
|-
|point group|| C3V
|}

===Convergence Data===
<pre>
Item Value Threshold Converged?
Maximum Force 0.000002 0.000015 YES
RMS Force 0.000001 0.000010 YES
Maximum Displacement 0.000017 0.000060 YES
RMS Displacement 0.000008 0.000040 YES
</pre>

====Low Frequencies====
<pre>
Low frequencies --- -5.4185 -0.3223 -0.0475 0.0010 1.1367 1.2199
Low frequencies --- 263.2927 632.9711 638.4651
</pre>

===Important Geometric Parameters===
r(B-N)=1.67Â 
r(B-H)=1.21Â 
r(N-H)=1.02Â 
θ (H-B-H)= 114°
θ (H-N-H)= 108°

===Optimised NH3BH3===
[[File:NH3BH3_optimised_snapshot.PNG|150px]]

===Jmol Rotatable Molecule===
<jmol><jmolApplet>
<title>Optimised NH3BH3 Molecule</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>NH3BH3_OPT2.LOG</uploadedFileContents>
</jmolApplet></jmol>

===NH3BH3 Log File===
[[Media:NH3BH3_OPT2.LOG]]

===Energies===
E(NH3)= -26.615324 au
E(BH3)= -56.557769 au
E(NH3BH3)= -83.224689 au

====Association Energy of NH3BH3====
E= -0.051596 au
E= -136 kJ/mol

== Lab marking ==
You have a good working wiki. It would be good if you present your work more neatly and clearly. Overall, a good attempt. If you have any specific question, do email Prof. Hunt

== NH3 molecule ==
===Calculation Data===
{| class="wikitable"
|name of submitted log file|| JSDB_NH3OPT-POP.log
|-
|molecule||NH3
|-
|method|| RB3LYP
|-
|basis set|| 6-31G(d,p)
|-
||final energy|| -56.557769
|-
|RMS gradient|| 1.53e-07
|-
|point group|| C3v
|}

===Convergence Data===

====Item Table====
<pre>
Item Value Threshold Converged?
Maximum Force 0.000000 0.000015 YES
RMS Force 0.000000 0.000010 YES
Maximum Displacement 0.000003 0.000060 YES
RMS Displacement 0.000001 0.000040 YES
</pre>

====Low Frequencies====
<pre>
Low frequencies --- -5.6864 -3.6131 -3.6124 0.0017 0.0048 0.0162
Low frequencies --- 1089.3674 1693.9284 1693.9284
</pre>

====Optimised NH3 Log File====
[[Media:JSDB NH3OPT-POP.LOG]]

===Optimised NH3 Molecule===
[[File:birdjo_nh3_optf.png|250px]]

===Optimised NH3 Molecule Rotatable Jmol===
<jmol><jmolApplet>
<title></title>
<color>black</color>
<size>200</size>
<uploadedFileContents>JSDB_NH3OPT-POP.LOG</uploadedFileContents>
</jmolApplet></jmol>

===Important Geometric Parameters===
r(N-H)=1.02Â 
θ (H-N-H)= 106°

===Infrared Information===

{| class="wikitable"
|Mode|| 1|| 2|| 3|| 4|| 5|| 6
|-
|Wavenumber(cm-1)|| 1089|| 1694|| 1694|| 3461|| 3590|| 3590
|-
|Symmetry|| A1|| E|| E|| A1|| E|| E
|-
|Intensity (arbitrary units)|| 145|| 14|| 14|| 1|| 0|| 0
|}

[[File:IR_spec_nh3.PNG]]

===Charge Distribution Data===
[[File:birdjo nh3 charge.PNG|350px]]

[[File:Birdjo_nh3_chargegrid.PNG]]

{| class="wikitable"
|Atom|| N|| H
|-
|Charge|| -1.13|| 0.38
|}

==Cis N2F2 molecule==
===Calculation Data===
{| class="wikitable"
|name of submitted log file|| birdjo_n2f2opt_pop.log
|-
|molecule||N2F2
|-
|method|| RB3LYP
|-
|basis set|| 6-31G(d,p)
|-
||final energy|| -309.01241
|-
|RMS gradient|| 3.17e-07
|-
|point group|| C2V
|}

===Convergence Data===
====Item Table====
<pre>
Item Value Threshold Converged?
Maximum Force 0.000001 0.000015 YES
RMS Force 0.000000 0.000010 YES
Maximum Displacement 0.000001 0.000060 YES
RMS Displacement 0.000001 0.000040 YES
</pre>

====Low Frequencies====

<pre>
Low frequencies --- 0.0016 0.0018 0.0018 3.2233 4.3533 5.0998
Low frequencies --- 347.8772 561.2472 771.6105
</pre>

====Optimised N2F2 Log File====
[[Media:BIRDJO_N2F2OPT_POP.LOG]]

===Optimised N2F2 Molecule===
[[File:Birdjo n2f2opt.PNG|250px]]

Why are there no bonds?

The reason there appears to be no bonds present is because Gaussview only represents bonds within a certain distance parameter. So the N-F bonds are in fact present; they are just not represented on the programme as they are outside this parameter.

===Optimised N2F2 Molecule===
<jmol><jmolApplet>
<title></title>
<color>black</color>
<size>200</size>
<uploadedFileContents>BIRDJO_N2F2OPT_POP.LOG</uploadedFileContents>
</jmolApplet></jmol>

===Important Geometric Parameters===
r(N-F)=1.22Â 
r(N-F)=1.39Â 
θ (F-N-N)=114° 
θ (F-N-N-F)=0°

===Infrared Information===
<pre>
Low frequencies --- 0.0016 0.0018 0.0018 3.2233 4.3533 5.0998
Low frequencies --- 347.8772 561.2472 771.6105
</pre>

{| class="wikitable"
|Mode|| 1|| 2|| 3|| 4|| 5|| 6
|-
|Wavenumber(cm-1)|| 348|| 561|| 772|| 949|| 987|| 1637
|-
|Symmetry|| A1|| A2|| B2|| A1|| B2|| A1
|-
|Intensity (arbitrary units)|| 1|| 0|| 75|| 75|| 81|| 21
|}

[[File:IR_spec_n2f2.PNG]]

Based on the 3N-6 rule we would expect to see 6 vibrational modes, so why do we only see 4 on the IR spectrum?
Because mode 1 at 348cm-1 and mode 2 at 561cm-1 have essentially no absorption value so they are not present on the spectrum.

Which vibration is the asymmetric N-F stretch?
The asymmetric N-F stretch is at 949cm-1.

What is the nature of the highest energy vibration?
It is a symmetric stretch between the two N atoms.

===Charge Distribution Data===
[[File:N2f2_chargedist.PNG]]

[[File:Birdjo_n2f2_chargegrid.PNG]]

{| class="wikitable"
|Atom|| N|| F
|-
|Charge|| 0.22|| -0.22
|}

===Molecular Orbital Data===

Which MOs are the core MOs?

MOs 1 and 2 are the core S orbitals for the Fluorine atoms
MOs 3 and 4 are the core S orbitals for the Nitrogen atoms

===MO9 Image:===
[[File:Birdjo_n2f2_mo9.PNG]]

===LCAO Diagram of MO9===
[[File:MO9_LCAO.JPG|250px]]

File:1-methyl-imidazolium A moldraw 1png.png

2026-05-28T07:44:02Z

Birdjo:

Birdjo

2026-05-28T07:42:43Z

Birdjo: /* Diagrams */

==Scan Data==
===Tabulated Data===
{| class="wikitable"
|Ion|| H-Cl distance (Å)|| C-H distance (Å)|| N-H distance (Å)|| Total Energy (AU)|| Ion Energy (AU)|| Cl- Energy (AU)|| ΔE (AU)|| ΔE (kj/mol)
|-
|A||1.719|| ||1.178|| -722.687898|| -264.455119|| -458.057087|| -0.175692|| -461
|-
|B|| 2.135|| 1.104|| || -722.666200|| -264.455119|| -458.057087|| -0.153994|| -404
|-
|C|| 2.030|| 1.118|| || -761.779525|| -303.559223|| -458.057087||-0.163215|| -429
|}

====Diagrams====
[Media:1-methyl-imidazolium_A_moldraw_1.JPG|450px]]
[Media:1-methyl-imidazolium_A_moldraw_2.JPG|450px]]

====Scan Graphs====
[[File:JSDB_1meimidclA.png|450px]]
[[File:JSDB_Comparison_Graph.png|450px]]

====Raw Unedited Graphs====
[[File:Scan_of_Trimethylammonium_chloride_graph.PNG|450px]]
[[File:JSDB_1-methyl-imidazolium_chloride_A_Rigid_scan_graph.PNG|450px]]

===Discussion===
The calculated geometries and association energies indicate significant differences in the stability and hydrogen-bonding behaviour of structures A, B, and C. The most stable associated structure was A, with an association energy of −461 kJ mol⁻¹. While structures B and C were less stabilised upon association, with association energies of −404 and −429 kJ mol⁻¹ respectively. The more negative association energy for A indicates that its formation is more energetically favourable than formation of the other structures.
Comparison of the H···Cl distances with the sum of the van der Waals radii of H and Cl provides evidence for hydrogen bonding. The van der Waals radii are approximately 1.20 Å for H and 1.75 Å for Cl, giving a combined distance of approximately 2.95 Å. All calculated H···Cl distances (1.719–2.135 Å) are substantially shorter than this value, indicating attractive interactions consistent with hydrogen bonding. Conformer A exhibited the shortest H···Cl distance (1.719 Å), suggesting the strongest hydrogen-bonding interaction. Conformers B and C showed longer H···Cl separations (2.135 Å and 2.030 Å respectively), meaning they are interacting weaker.
The greater stability of conformer A can be rationalised by the location of deprotonation. In A, deprotonation occurs at nitrogen, producing an N–H···Cl interaction. Nitrogen is more electronegative than carbon and therefore polarises the N–H bond more strongly, increasing the partial positive charge on hydrogen and strengthening its interaction with chloride. This is supported by both the shorter H···Cl distance and the more favourable association energy observed for A. While, structures B and C involve C–H···Cl interactions, which will be weaker because the C–H bonds are less polar and therefore worse hydrogen bond donors. The relative energy between A and B of 57 kJ mol⁻¹, shows greater stabilisation of A relative to B and further supports this idea.
Structure C is more strongly stabilised upon association than B despite both involving C-deprotonated structures. The association energy of C (−429 kJ mol⁻¹) is approximately 25 kJ mol⁻¹ more favourable than B (−404 kJ mol⁻¹), which correlates with the shorter H···Cl distance in C (2.030 Å compared with 2.135 Å in B). Structure C has the C-H being deprotonated adjacent to two N atoms in the structure. Leading to a greater dipole overall than C which only has one N atom adjacent to the C-H, and therefore leading to a greater interaction with the chloride.
Overall, the results demonstrate that association involving the N-deprotonated structure is energetically preferred over association involving the C-deprotonated structures.

==Calculation and Convergence Proof for Each Molecule==
===1-Methyl-Imidazolium A===
====Calculation Data====
{| class="wikitable"
|name of submitted log file|| JSDB_1-METHYL-IMIDAZOLIUM_A_OPT_CHARGED.LOG
|-
|molecule||1-methyl-imidazolium A
|-
|method|| RB3LYP
|-
|basis set|| 3-21G
|-
||final energy|| -264.455119
|-
|RMS gradient|| 8.695e-06
|-
|point group|| C1
|}

====Convergence Data====
<pre>
Item Value Threshold Converged?
Maximum Force 0.000019 0.000450 YES
RMS Force 0.000006 0.000300 YES
Maximum Displacement 0.000444 0.001800 YES
RMS Displacement 0.000123 0.001200 YES
</pre>

<pre>
Low frequencies --- -0.0008 -0.0005 -0.0004 1.4143 2.7351 5.5935
Low frequencies --- 80.6776 248.1401 352.9172
</pre>
====Log File====
[[File:JSDB_1-METHYL-IMIDAZOLIUM_A_OPT_CHARGED.LOG]]

===Chloride Ion===

====Calculation Data====
{| class="wikitable"
|name of submitted log file|| JSDB_CHLORINE_OPT.LOG
|-
|molecule||Cl-
|-
|method|| RB3LYP
|-
|basis set|| 3-21G
|-
||final energy|| -458.057087
|-
|RMS gradient|| 0
|-
|point group|| Oh
|}

====Convergence Data====
<pre>
Item Value Threshold Converged?
Maximum Force 0.000000 0.000450 YES
RMS Force 0.000000 0.000300 YES
Maximum Displacement 0.000000 0.001800 YES
RMS Displacement 0.000000 0.001200 YES
</pre>

<pre>
Low frequencies --- -0.0066 -0.0066 -0.0066
</pre>

====Log File====
[[File:JSDB_CHLORINE_OPT.LOG]]

===1-Methyl-Imidazolium Chloride A===

====Calculation Data====
{| class="wikitable"
|name of submitted log file|| JSDB_1-METHYL-IMIDAZOLIUM_CHLORIDE_A_OPT.LOG
|-
|molecule||1-methyl-imidazolium chloride A
|-
|method|| RB3LYP
|-
|basis set|| 3-21G
|-
||final energy|| -722.687898
|-
|RMS gradient|| 1.6519e-05
|-
|point group|| C1
|}

====Convergence Data====
<pre>
Item Value Threshold Converged?
Maximum Force 0.000030 0.000450 YES
RMS Force 0.000009 0.000300 YES
Maximum Displacement 0.000713 0.001800 YES
RMS Displacement 0.000190 0.001200 YES
</pre>

<pre>
Low frequencies --- -5.1515 -2.5544 -0.0030 -0.0030 -0.0020 3.3027
Low frequencies --- 36.1863 63.7820 80.3632
</pre>

====Log File====
[[File:JSDB_1-METHYL-IMIDAZOLIUM_CHLORIDE_A_OPT.LOG]]

===1-Methyl-Imidazolium Chloride B===

====Calculation Data====
{| class="wikitable"
|name of submitted log file|| 1-METHYL-IMIDAZOLIUM_CHLORIDE_B_OPT2.LOG
|-
|molecule||1-methyl-imidazolium chloride B
|-
|method|| RB3LYP
|-
|basis set|| 3-21G
|-
||final energy|| -722.666200
|-
|RMS gradient|| 1.3228e-05
|-
|point group|| C1
|}

====Convergence Data====
<pre>
Item Value Threshold Converged?
Maximum Force 0.000031 0.000450 YES
RMS Force 0.000009 0.000300 YES
Maximum Displacement 0.003701 0.001800 NO
RMS Displacement 0.000761 0.001200 YES
</pre>

<pre>
Low frequencies --- -5.7636 -2.4971 -0.0015 0.0018 0.0032 2.4184
Low frequencies --- 45.4467 162.1595 198.7225
</pre>

====Log File====
[[File:1-METHYL-IMIDAZOLIUM_CHLORIDE_B_OPT2.LOG]]

===1,3-Dimethyl-Imidazolium===

====Calculation Data====
{| class="wikitable"
|name of submitted log file|| JSDB_1,3-DIMETHYL-IMIDAZOLIUM_C_OPTIMISATION2.LOG
|-
|molecule||1,3-Dimethyl-Imidazolium
|-
|method|| RB3LYP
|-
|basis set|| 3-21G
|-
||final energy|| -303.559223
|-
|RMS gradient|| 9.197e-06
|-
|point group|| C1
|}

====Convergence Data====
<pre>
Item Value Threshold Converged?
Maximum Force 0.000034 0.000450 YES
RMS Force 0.000005 0.000300 YES
Maximum Displacement 0.009909 0.001800 NO
RMS Displacement 0.002322 0.001200 NO
</pre>

<pre>
Low frequencies --- -0.0005 -0.0001 0.0003 0.4283 2.6233 4.4264
Low frequencies --- 71.9601 73.9046 193.3269
</pre>
====Log File====
[[File:JSDB_1,3-DIMETHYL-IMIDAZOLIUM_C_OPTIMISATION2.LOG]]

===1,3-Dimethyl-Imidazolium Chloride===

====Calculation Data====
{| class="wikitable"
|name of submitted log file|| JSDB_1-METHYL-IMIDAZOLIUM_CHLORIDE_C_OPT.LOG
|-
|molecule||1,3-Dimethyl-Imidazolium
|-
|method|| RB3LYP
|-
|basis set|| 3-21G
|-
||final energy|| -761.779525
|-
|RMS gradient|| 2.2055e-05
|-
|point group|| C1
|}
====Convergence Data====
<pre>
Item Value Threshold Converged?
Maximum Force 0.000046 0.000450 YES
RMS Force 0.000013 0.000300 YES
Maximum Displacement 0.001828 0.001800 NO
RMS Displacement 0.000422 0.001200 YES
</pre>

<pre>
Low frequencies --- -3.6667 -2.4799 -0.0026 -0.0024 0.0003 3.4255
Low frequencies --- 52.1960 102.5543 107.1904
</pre>

====Log File====
[[File:JSDB_1-METHYL-IMIDAZOLIUM_CHLORIDE_C_OPT.LOG]]

==Trimethylammonium Chloride==
===Calculation Data===
{| class="wikitable"
|name of submitted log file|| BH3 Opt.log
|-
|molecule||C3H10NCl
|-
|method|| RB3LYP
|-
|basis set|| 3-21G
|-
||final energy|| -632.16208
|-
|RMS gradient|| 6.133e-06
|-
|point group|| C1
|}
===Convergence Data===

====Item Table====
<pre>
Item Value Threshold Converged?
Maximum Force 0.000017 0.000450 YES
RMS Force 0.000007 0.000300 YES
Maximum Displacement 0.002004 0.001800 NO
RMS Displacement 0.000651 0.001200 YES
</pre>

====Low Frequencies====
<pre>
Low frequencies --- -5.4821 -2.3017 -0.0033 -0.0020 0.0020 7.2673
Low frequencies --- 55.7661 56.4186 189.8351
</pre>

===Optimised C3H10NCl LOG file===
[[File:TRIMETHYLAMMONIUM_CHLORIDE_OPT.LOG]]

===Optimised C3H10NCl Molecule===
[[File:Trimethylammonium_chloride_snapshot.PNG|250px]]

===Jmol Rotatable Molecule===
<jmol><jmolApplet>
<title>Optimised C3H10NCl Molecule</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>TRIMETHYLAMMONIUM_CHLORIDE_OPT.LOG</uploadedFileContents>
</jmolApplet></jmol>

===Scan Graph===
[[File:JSDB_Trimethcl.png|450px]]

==BH3 Molecule==
===Calculation Data===
{| class="wikitable"
|name of submitted log file|| BH3 Opt.log
|-
|molecule||BH3
|-
|method|| RB3LYP
|-
|basis set|| 6-31G(d,p)
|-
||final energy|| -26.615324
|-
|RMS gradient|| 2.114e-06
|-
|point group|| D3H
|}

===Convergence Data===

====Item Table====
<pre>
Item Value Threshold Converged?
Maximum Force 0.000004 0.000015 YES
RMS Force 0.000003 0.000010 YES
Maximum Displacement 0.000017 0.000060 YES
RMS Displacement 0.000011 0.000040 YES
</pre>

====Low Frequencies====
<pre>
Low frequencies --- -11.6940 -11.6861 -6.5543 0.0007 0.0280 0.4289
Low frequencies --- 1162.9745 1213.1390 1213.1392
</pre>
====Optimised BH3 Log File====
[[Media:BH3_OPT.LOG]]

===Important Geometric Parameters===
r(B-H)=1.19Â 
θ (H-B-H)= 120°

===Optimised BH3 Molecule===
[[File:BH3_Optimised_Snapshot.PNG|150px]]

===Jmol Rotatable Molecule===
<jmol><jmolApplet>
<title>Optimised BH3 Molecule</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>BH3_OPT.LOG</uploadedFileContents>
</jmolApplet></jmol>

===Infrared Info===
{| class="wikitable"
|Mode|| 1|| 2|| 3|| 4|| 5|| 6
|-
|Wavenumber(cm-1)|| 1163|| 1213|| 1213|| 2583|| 2716|| 2716
|-
|Symmetry|| A2|| E|| E|| A1|| E|| E
|-
|Intensity (arbitrary units)|| 93|| 14|| 14|| 0|| 126|| 126
|}

====Infrared Spectrum====
[[File:BH3_Optimised_IRspec.PNG|250px]]

==NH3BH3 Molecule==
{| class="wikitable"
|name of submitted log file|| NH3BH3 opt2.log
|-
|molecule||NH3BH3
|-
|method|| RB3LYP
|-
|basis set|| 6-31G(d,p)
|-
||final energy|| -83.224689
|-
|RMS gradient|| 1.162e-06
|-
|point group|| C3V
|}

===Convergence Data===
<pre>
Item Value Threshold Converged?
Maximum Force 0.000002 0.000015 YES
RMS Force 0.000001 0.000010 YES
Maximum Displacement 0.000017 0.000060 YES
RMS Displacement 0.000008 0.000040 YES
</pre>

====Low Frequencies====
<pre>
Low frequencies --- -5.4185 -0.3223 -0.0475 0.0010 1.1367 1.2199
Low frequencies --- 263.2927 632.9711 638.4651
</pre>

===Important Geometric Parameters===
r(B-N)=1.67Â 
r(B-H)=1.21Â 
r(N-H)=1.02Â 
θ (H-B-H)= 114°
θ (H-N-H)= 108°

===Optimised NH3BH3===
[[File:NH3BH3_optimised_snapshot.PNG|150px]]

===Jmol Rotatable Molecule===
<jmol><jmolApplet>
<title>Optimised NH3BH3 Molecule</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>NH3BH3_OPT2.LOG</uploadedFileContents>
</jmolApplet></jmol>

===NH3BH3 Log File===
[[Media:NH3BH3_OPT2.LOG]]

===Energies===
E(NH3)= -26.615324 au
E(BH3)= -56.557769 au
E(NH3BH3)= -83.224689 au

====Association Energy of NH3BH3====
E= -0.051596 au
E= -136 kJ/mol

== Lab marking ==
You have a good working wiki. It would be good if you present your work more neatly and clearly. Overall, a good attempt. If you have any specific question, do email Prof. Hunt

== NH3 molecule ==
===Calculation Data===
{| class="wikitable"
|name of submitted log file|| JSDB_NH3OPT-POP.log
|-
|molecule||NH3
|-
|method|| RB3LYP
|-
|basis set|| 6-31G(d,p)
|-
||final energy|| -56.557769
|-
|RMS gradient|| 1.53e-07
|-
|point group|| C3v
|}

===Convergence Data===

====Item Table====
<pre>
Item Value Threshold Converged?
Maximum Force 0.000000 0.000015 YES
RMS Force 0.000000 0.000010 YES
Maximum Displacement 0.000003 0.000060 YES
RMS Displacement 0.000001 0.000040 YES
</pre>

====Low Frequencies====
<pre>
Low frequencies --- -5.6864 -3.6131 -3.6124 0.0017 0.0048 0.0162
Low frequencies --- 1089.3674 1693.9284 1693.9284
</pre>

====Optimised NH3 Log File====
[[Media:JSDB NH3OPT-POP.LOG]]

===Optimised NH3 Molecule===
[[File:birdjo_nh3_optf.png|250px]]

===Optimised NH3 Molecule Rotatable Jmol===
<jmol><jmolApplet>
<title></title>
<color>black</color>
<size>200</size>
<uploadedFileContents>JSDB_NH3OPT-POP.LOG</uploadedFileContents>
</jmolApplet></jmol>

===Important Geometric Parameters===
r(N-H)=1.02Â 
θ (H-N-H)= 106°

===Infrared Information===

{| class="wikitable"
|Mode|| 1|| 2|| 3|| 4|| 5|| 6
|-
|Wavenumber(cm-1)|| 1089|| 1694|| 1694|| 3461|| 3590|| 3590
|-
|Symmetry|| A1|| E|| E|| A1|| E|| E
|-
|Intensity (arbitrary units)|| 145|| 14|| 14|| 1|| 0|| 0
|}

[[File:IR_spec_nh3.PNG]]

===Charge Distribution Data===
[[File:birdjo nh3 charge.PNG|350px]]

[[File:Birdjo_nh3_chargegrid.PNG]]

{| class="wikitable"
|Atom|| N|| H
|-
|Charge|| -1.13|| 0.38
|}

==Cis N2F2 molecule==
===Calculation Data===
{| class="wikitable"
|name of submitted log file|| birdjo_n2f2opt_pop.log
|-
|molecule||N2F2
|-
|method|| RB3LYP
|-
|basis set|| 6-31G(d,p)
|-
||final energy|| -309.01241
|-
|RMS gradient|| 3.17e-07
|-
|point group|| C2V
|}

===Convergence Data===
====Item Table====
<pre>
Item Value Threshold Converged?
Maximum Force 0.000001 0.000015 YES
RMS Force 0.000000 0.000010 YES
Maximum Displacement 0.000001 0.000060 YES
RMS Displacement 0.000001 0.000040 YES
</pre>

====Low Frequencies====

<pre>
Low frequencies --- 0.0016 0.0018 0.0018 3.2233 4.3533 5.0998
Low frequencies --- 347.8772 561.2472 771.6105
</pre>

====Optimised N2F2 Log File====
[[Media:BIRDJO_N2F2OPT_POP.LOG]]

===Optimised N2F2 Molecule===
[[File:Birdjo n2f2opt.PNG|250px]]

Why are there no bonds?

The reason there appears to be no bonds present is because Gaussview only represents bonds within a certain distance parameter. So the N-F bonds are in fact present; they are just not represented on the programme as they are outside this parameter.

===Optimised N2F2 Molecule===
<jmol><jmolApplet>
<title></title>
<color>black</color>
<size>200</size>
<uploadedFileContents>BIRDJO_N2F2OPT_POP.LOG</uploadedFileContents>
</jmolApplet></jmol>

===Important Geometric Parameters===
r(N-F)=1.22Â 
r(N-F)=1.39Â 
θ (F-N-N)=114° 
θ (F-N-N-F)=0°

===Infrared Information===
<pre>
Low frequencies --- 0.0016 0.0018 0.0018 3.2233 4.3533 5.0998
Low frequencies --- 347.8772 561.2472 771.6105
</pre>

{| class="wikitable"
|Mode|| 1|| 2|| 3|| 4|| 5|| 6
|-
|Wavenumber(cm-1)|| 348|| 561|| 772|| 949|| 987|| 1637
|-
|Symmetry|| A1|| A2|| B2|| A1|| B2|| A1
|-
|Intensity (arbitrary units)|| 1|| 0|| 75|| 75|| 81|| 21
|}

[[File:IR_spec_n2f2.PNG]]

Based on the 3N-6 rule we would expect to see 6 vibrational modes, so why do we only see 4 on the IR spectrum?
Because mode 1 at 348cm-1 and mode 2 at 561cm-1 have essentially no absorption value so they are not present on the spectrum.

Which vibration is the asymmetric N-F stretch?
The asymmetric N-F stretch is at 949cm-1.

What is the nature of the highest energy vibration?
It is a symmetric stretch between the two N atoms.

===Charge Distribution Data===
[[File:N2f2_chargedist.PNG]]

[[File:Birdjo_n2f2_chargegrid.PNG]]

{| class="wikitable"
|Atom|| N|| F
|-
|Charge|| 0.22|| -0.22
|}

===Molecular Orbital Data===

Which MOs are the core MOs?

MOs 1 and 2 are the core S orbitals for the Fluorine atoms
MOs 3 and 4 are the core S orbitals for the Nitrogen atoms

===MO9 Image:===
[[File:Birdjo_n2f2_mo9.PNG]]

===LCAO Diagram of MO9===
[[File:MO9_LCAO.JPG|250px]]

Birdjo

2026-05-28T07:42:03Z

2026-05-28T05:56:25Z

Birdjo: /* Tabulated Data */

==Scan Data==
===Tabulated Data===
{| class="wikitable"
|Ion|| H-Cl distance (Å)|| C-H distance (Å)|| N-H distance (Å)|| Total Energy (AU)|| Ion Energy (AU)|| Cl- Energy (AU)|| ΔE (AU)|| ΔE (kj/mol)
|-
|A||1.719|| ||1.178|| -722.687898|| -264.455119|| -458.057087|| -0.175692|| -461
|-
|B|| 2.135|| 1.104|| || -722.666200|| -264.455119|| -458.057087|| -0.153994|| -404
|-
|C|| 2.030|| 1.118|| || -761.779525|| -303.559223|| -458.057087||-0.163215|| -429
|}
====Scan Graphs====
[[File:JSDB_1meimidclA.png|450px]]
[[File:JSDB_Comparison_Graph.png|450px]]

====Raw Unedited Graphs====
[[File:Scan_of_Trimethylammonium_chloride_graph.PNG|450px]]
[[File:JSDB_1-methyl-imidazolium_chloride_A_Rigid_scan_graph.PNG|450px]]

==Calculation and Convergence Proof for Each Molecule==
===1-Methyl-Imidazolium A===
====Calculation Data====
{| class="wikitable"
|name of submitted log file|| JSDB_1-METHYL-IMIDAZOLIUM_A_OPT_CHARGED.LOG
|-
|molecule||1-methyl-imidazolium A
|-
|method|| RB3LYP
|-
|basis set|| 3-21G
|-
||final energy|| -264.455119
|-
|RMS gradient|| 8.695e-06
|-
|point group|| C1
|}

====Convergence Data====
<pre>
Item Value Threshold Converged?
Maximum Force 0.000019 0.000450 YES
RMS Force 0.000006 0.000300 YES
Maximum Displacement 0.000444 0.001800 YES
RMS Displacement 0.000123 0.001200 YES
</pre>

<pre>
Low frequencies --- -0.0008 -0.0005 -0.0004 1.4143 2.7351 5.5935
Low frequencies --- 80.6776 248.1401 352.9172
</pre>
====Log File====
[[File:JSDB_1-METHYL-IMIDAZOLIUM_A_OPT_CHARGED.LOG]]

===Chloride Ion===

====Calculation Data====
{| class="wikitable"
|name of submitted log file|| JSDB_CHLORINE_OPT.LOG
|-
|molecule||Cl-
|-
|method|| RB3LYP
|-
|basis set|| 3-21G
|-
||final energy|| -458.057087
|-
|RMS gradient|| 0
|-
|point group|| Oh
|}

====Convergence Data====
<pre>
Item Value Threshold Converged?
Maximum Force 0.000000 0.000450 YES
RMS Force 0.000000 0.000300 YES
Maximum Displacement 0.000000 0.001800 YES
RMS Displacement 0.000000 0.001200 YES
</pre>

<pre>
Low frequencies --- -0.0066 -0.0066 -0.0066
</pre>

====Log File====
[[File:JSDB_CHLORINE_OPT.LOG]]

===1-Methyl-Imidazolium Chloride A===

====Calculation Data====
{| class="wikitable"
|name of submitted log file|| JSDB_1-METHYL-IMIDAZOLIUM_CHLORIDE_A_OPT.LOG
|-
|molecule||1-methyl-imidazolium chloride A
|-
|method|| RB3LYP
|-
|basis set|| 3-21G
|-
||final energy|| -722.687898
|-
|RMS gradient|| 1.6519e-05
|-
|point group|| C1
|}

====Convergence Data====
<pre>
Item Value Threshold Converged?
Maximum Force 0.000030 0.000450 YES
RMS Force 0.000009 0.000300 YES
Maximum Displacement 0.000713 0.001800 YES
RMS Displacement 0.000190 0.001200 YES
</pre>

<pre>
Low frequencies --- -5.1515 -2.5544 -0.0030 -0.0030 -0.0020 3.3027
Low frequencies --- 36.1863 63.7820 80.3632
</pre>

====Log File====
[[File:JSDB_1-METHYL-IMIDAZOLIUM_CHLORIDE_A_OPT.LOG]]

===1-Methyl-Imidazolium Chloride B===

====Calculation Data====
{| class="wikitable"
|name of submitted log file|| 1-METHYL-IMIDAZOLIUM_CHLORIDE_B_OPT2.LOG
|-
|molecule||1-methyl-imidazolium chloride B
|-
|method|| RB3LYP
|-
|basis set|| 3-21G
|-
||final energy|| -722.666200
|-
|RMS gradient|| 1.3228e-05
|-
|point group|| C1
|}

====Convergence Data====
<pre>
Item Value Threshold Converged?
Maximum Force 0.000031 0.000450 YES
RMS Force 0.000009 0.000300 YES
Maximum Displacement 0.003701 0.001800 NO
RMS Displacement 0.000761 0.001200 YES
</pre>

<pre>
Low frequencies --- -5.7636 -2.4971 -0.0015 0.0018 0.0032 2.4184
Low frequencies --- 45.4467 162.1595 198.7225
</pre>

====Log File====
[[File:1-METHYL-IMIDAZOLIUM_CHLORIDE_B_OPT2.LOG]]

===1,3-Dimethyl-Imidazolium===

====Calculation Data====
{| class="wikitable"
|name of submitted log file|| JSDB_1,3-DIMETHYL-IMIDAZOLIUM_C_OPTIMISATION2.LOG
|-
|molecule||1,3-Dimethyl-Imidazolium
|-
|method|| RB3LYP
|-
|basis set|| 3-21G
|-
||final energy|| -303.559223
|-
|RMS gradient|| 9.197e-06
|-
|point group|| C1
|}

====Convergence Data====
<pre>
Item Value Threshold Converged?
Maximum Force 0.000034 0.000450 YES
RMS Force 0.000005 0.000300 YES
Maximum Displacement 0.009909 0.001800 NO
RMS Displacement 0.002322 0.001200 NO
</pre>

<pre>
Low frequencies --- -0.0005 -0.0001 0.0003 0.4283 2.6233 4.4264
Low frequencies --- 71.9601 73.9046 193.3269
</pre>
====Log File====
[[File:JSDB_1,3-DIMETHYL-IMIDAZOLIUM_C_OPTIMISATION2.LOG]]

===1,3-Dimethyl-Imidazolium Chloride===

====Calculation Data====
{| class="wikitable"
|name of submitted log file|| JSDB_1-METHYL-IMIDAZOLIUM_CHLORIDE_C_OPT.LOG
|-
|molecule||1,3-Dimethyl-Imidazolium
|-
|method|| RB3LYP
|-
|basis set|| 3-21G
|-
||final energy|| -761.779525
|-
|RMS gradient|| 2.2055e-05
|-
|point group|| C1
|}
====Convergence Data====
<pre>
Item Value Threshold Converged?
Maximum Force 0.000046 0.000450 YES
RMS Force 0.000013 0.000300 YES
Maximum Displacement 0.001828 0.001800 NO
RMS Displacement 0.000422 0.001200 YES
</pre>

<pre>
Low frequencies --- -3.6667 -2.4799 -0.0026 -0.0024 0.0003 3.4255
Low frequencies --- 52.1960 102.5543 107.1904
</pre>

====Log File====
[[File:JSDB_1-METHYL-IMIDAZOLIUM_CHLORIDE_C_OPT.LOG]]

==Trimethylammonium Chloride==
===Calculation Data===
{| class="wikitable"
|name of submitted log file|| BH3 Opt.log
|-
|molecule||C3H10NCl
|-
|method|| RB3LYP
|-
|basis set|| 3-21G
|-
||final energy|| -632.16208
|-
|RMS gradient|| 6.133e-06
|-
|point group|| C1
|}
===Convergence Data===

====Item Table====
<pre>
Item Value Threshold Converged?
Maximum Force 0.000017 0.000450 YES
RMS Force 0.000007 0.000300 YES
Maximum Displacement 0.002004 0.001800 NO
RMS Displacement 0.000651 0.001200 YES
</pre>

====Low Frequencies====
<pre>
Low frequencies --- -5.4821 -2.3017 -0.0033 -0.0020 0.0020 7.2673
Low frequencies --- 55.7661 56.4186 189.8351
</pre>

===Optimised C3H10NCl LOG file===
[[File:TRIMETHYLAMMONIUM_CHLORIDE_OPT.LOG]]

===Optimised C3H10NCl Molecule===
[[File:Trimethylammonium_chloride_snapshot.PNG|250px]]

===Jmol Rotatable Molecule===
<jmol><jmolApplet>
<title>Optimised C3H10NCl Molecule</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>TRIMETHYLAMMONIUM_CHLORIDE_OPT.LOG</uploadedFileContents>
</jmolApplet></jmol>

==BH3 Molecule==
===Calculation Data===
{| class="wikitable"
|name of submitted log file|| BH3 Opt.log
|-
|molecule||BH3
|-
|method|| RB3LYP
|-
|basis set|| 6-31G(d,p)
|-
||final energy|| -26.615324
|-
|RMS gradient|| 2.114e-06
|-
|point group|| D3H
|}

===Convergence Data===

====Item Table====
<pre>
Item Value Threshold Converged?
Maximum Force 0.000004 0.000015 YES
RMS Force 0.000003 0.000010 YES
Maximum Displacement 0.000017 0.000060 YES
RMS Displacement 0.000011 0.000040 YES
</pre>

====Low Frequencies====
<pre>
Low frequencies --- -11.6940 -11.6861 -6.5543 0.0007 0.0280 0.4289
Low frequencies --- 1162.9745 1213.1390 1213.1392
</pre>
====Optimised BH3 Log File====
[[Media:BH3_OPT.LOG]]

===Important Geometric Parameters===
r(B-H)=1.19Â 
θ (H-B-H)= 120°

===Optimised BH3 Molecule===
[[File:BH3_Optimised_Snapshot.PNG|150px]]

===Jmol Rotatable Molecule===
<jmol><jmolApplet>
<title>Optimised BH3 Molecule</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>BH3_OPT.LOG</uploadedFileContents>
</jmolApplet></jmol>

===Infrared Info===
{| class="wikitable"
|Mode|| 1|| 2|| 3|| 4|| 5|| 6
|-
|Wavenumber(cm-1)|| 1163|| 1213|| 1213|| 2583|| 2716|| 2716
|-
|Symmetry|| A2|| E|| E|| A1|| E|| E
|-
|Intensity (arbitrary units)|| 93|| 14|| 14|| 0|| 126|| 126
|}

====Infrared Spectrum====
[[File:BH3_Optimised_IRspec.PNG|250px]]

==NH3BH3 Molecule==
{| class="wikitable"
|name of submitted log file|| NH3BH3 opt2.log
|-
|molecule||NH3BH3
|-
|method|| RB3LYP
|-
|basis set|| 6-31G(d,p)
|-
||final energy|| -83.224689
|-
|RMS gradient|| 1.162e-06
|-
|point group|| C3V
|}

===Convergence Data===
<pre>
Item Value Threshold Converged?
Maximum Force 0.000002 0.000015 YES
RMS Force 0.000001 0.000010 YES
Maximum Displacement 0.000017 0.000060 YES
RMS Displacement 0.000008 0.000040 YES
</pre>

====Low Frequencies====
<pre>
Low frequencies --- -5.4185 -0.3223 -0.0475 0.0010 1.1367 1.2199
Low frequencies --- 263.2927 632.9711 638.4651
</pre>

===Important Geometric Parameters===
r(B-N)=1.67Â 
r(B-H)=1.21Â 
r(N-H)=1.02Â 
θ (H-B-H)= 114°
θ (H-N-H)= 108°

===Optimised NH3BH3===
[[File:NH3BH3_optimised_snapshot.PNG|150px]]

===Jmol Rotatable Molecule===
<jmol><jmolApplet>
<title>Optimised NH3BH3 Molecule</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>NH3BH3_OPT2.LOG</uploadedFileContents>
</jmolApplet></jmol>

===NH3BH3 Log File===
[[Media:NH3BH3_OPT2.LOG]]

===Energies===
E(NH3)= -26.615324 au
E(BH3)= -56.557769 au
E(NH3BH3)= -83.224689 au

====Association Energy of NH3BH3====
E= -0.051596 au
E= -136 kJ/mol

== Lab marking ==
You have a good working wiki. It would be good if you present your work more neatly and clearly. Overall, a good attempt. If you have any specific question, do email Prof. Hunt

== NH3 molecule ==
===Calculation Data===
{| class="wikitable"
|name of submitted log file|| JSDB_NH3OPT-POP.log
|-
|molecule||NH3
|-
|method|| RB3LYP
|-
|basis set|| 6-31G(d,p)
|-
||final energy|| -56.557769
|-
|RMS gradient|| 1.53e-07
|-
|point group|| C3v
|}

===Convergence Data===

====Item Table====
<pre>
Item Value Threshold Converged?
Maximum Force 0.000000 0.000015 YES
RMS Force 0.000000 0.000010 YES
Maximum Displacement 0.000003 0.000060 YES
RMS Displacement 0.000001 0.000040 YES
</pre>

====Low Frequencies====
<pre>
Low frequencies --- -5.6864 -3.6131 -3.6124 0.0017 0.0048 0.0162
Low frequencies --- 1089.3674 1693.9284 1693.9284
</pre>

====Optimised NH3 Log File====
[[Media:JSDB NH3OPT-POP.LOG]]

===Optimised NH3 Molecule===
[[File:birdjo_nh3_optf.png|250px]]

===Optimised NH3 Molecule Rotatable Jmol===
<jmol><jmolApplet>
<title></title>
<color>black</color>
<size>200</size>
<uploadedFileContents>JSDB_NH3OPT-POP.LOG</uploadedFileContents>
</jmolApplet></jmol>

===Important Geometric Parameters===
r(N-H)=1.02Â 
θ (H-N-H)= 106°

===Infrared Information===

{| class="wikitable"
|Mode|| 1|| 2|| 3|| 4|| 5|| 6
|-
|Wavenumber(cm-1)|| 1089|| 1694|| 1694|| 3461|| 3590|| 3590
|-
|Symmetry|| A1|| E|| E|| A1|| E|| E
|-
|Intensity (arbitrary units)|| 145|| 14|| 14|| 1|| 0|| 0
|}

[[File:IR_spec_nh3.PNG]]

===Charge Distribution Data===
[[File:birdjo nh3 charge.PNG|350px]]

[[File:Birdjo_nh3_chargegrid.PNG]]

{| class="wikitable"
|Atom|| N|| H
|-
|Charge|| -1.13|| 0.38
|}

==Cis N2F2 molecule==
===Calculation Data===
{| class="wikitable"
|name of submitted log file|| birdjo_n2f2opt_pop.log
|-
|molecule||N2F2
|-
|method|| RB3LYP
|-
|basis set|| 6-31G(d,p)
|-
||final energy|| -309.01241
|-
|RMS gradient|| 3.17e-07
|-
|point group|| C2V
|}

===Convergence Data===
====Item Table====
<pre>
Item Value Threshold Converged?
Maximum Force 0.000001 0.000015 YES
RMS Force 0.000000 0.000010 YES
Maximum Displacement 0.000001 0.000060 YES
RMS Displacement 0.000001 0.000040 YES
</pre>

====Low Frequencies====

<pre>
Low frequencies --- 0.0016 0.0018 0.0018 3.2233 4.3533 5.0998
Low frequencies --- 347.8772 561.2472 771.6105
</pre>

====Optimised N2F2 Log File====
[[Media:BIRDJO_N2F2OPT_POP.LOG]]

===Optimised N2F2 Molecule===
[[File:Birdjo n2f2opt.PNG|250px]]

Why are there no bonds?

The reason there appears to be no bonds present is because Gaussview only represents bonds within a certain distance parameter. So the N-F bonds are in fact present; they are just not represented on the programme as they are outside this parameter.

===Optimised N2F2 Molecule===
<jmol><jmolApplet>
<title></title>
<color>black</color>
<size>200</size>
<uploadedFileContents>BIRDJO_N2F2OPT_POP.LOG</uploadedFileContents>
</jmolApplet></jmol>

===Important Geometric Parameters===
r(N-F)=1.22Â 
r(N-F)=1.39Â 
θ (F-N-N)=114° 
θ (F-N-N-F)=0°

===Infrared Information===
<pre>
Low frequencies --- 0.0016 0.0018 0.0018 3.2233 4.3533 5.0998
Low frequencies --- 347.8772 561.2472 771.6105
</pre>

{| class="wikitable"
|Mode|| 1|| 2|| 3|| 4|| 5|| 6
|-
|Wavenumber(cm-1)|| 348|| 561|| 772|| 949|| 987|| 1637
|-
|Symmetry|| A1|| A2|| B2|| A1|| B2|| A1
|-
|Intensity (arbitrary units)|| 1|| 0|| 75|| 75|| 81|| 21
|}

[[File:IR_spec_n2f2.PNG]]

Based on the 3N-6 rule we would expect to see 6 vibrational modes, so why do we only see 4 on the IR spectrum?
Because mode 1 at 348cm-1 and mode 2 at 561cm-1 have essentially no absorption value so they are not present on the spectrum.

Which vibration is the asymmetric N-F stretch?
The asymmetric N-F stretch is at 949cm-1.

What is the nature of the highest energy vibration?
It is a symmetric stretch between the two N atoms.

===Charge Distribution Data===
[[File:N2f2_chargedist.PNG]]

[[File:Birdjo_n2f2_chargegrid.PNG]]

{| class="wikitable"
|Atom|| N|| F
|-
|Charge|| 0.22|| -0.22
|}

===Molecular Orbital Data===

Which MOs are the core MOs?

MOs 1 and 2 are the core S orbitals for the Fluorine atoms
MOs 3 and 4 are the core S orbitals for the Nitrogen atoms

===MO9 Image:===
[[File:Birdjo_n2f2_mo9.PNG]]

===LCAO Diagram of MO9===
[[File:MO9_LCAO.JPG|250px]]

Birdjo

2026-05-28T05:54:40Z

Birdjo: /* Log File= */

==Scan Data==
===Tabulated Data===
{| class="wikitable"
|Ion|| H-Cl distance (Å)|| C-H distance (Å)|| N-H distance (Å)|| Total Energy (AU)|| Ion Energy (AU)|| Cl- Energy (AU)|| ΔE (AU)|| ΔE (kj/mol)
|-
|A||1.719|| ||1.178|| -722.687898|| -264.455119|| -458.057087|| -0.175692|| -461
|-
|B|| 2.135|| 1.104|| || -722.666200|| -264.455119|| -458.057087|| -0.153994|| -404
|-
|C|| 2.030|| 1.118|| || -761.779525|| -303.559223|| -458.057087||-0.163215|| -429
|}

[[File:JSDB_Trimethcl.png|250px]]
[[File:JSDB_1meimidclA.png|250px]]
[[File:JSDB_Comparison_Graph.png|250px]]
[[File:Scan_of_Trimethylammonium_chloride_graph.PNG|250px]]
[[File:JSDB_1-methyl-imidazolium_chloride_A_Rigid_scan_graph.PNG|250px]]
==Calculation and Convergence Proof for Each Molecule==
===1-Methyl-Imidazolium A===
====Calculation Data====
{| class="wikitable"
|name of submitted log file|| JSDB_1-METHYL-IMIDAZOLIUM_A_OPT_CHARGED.LOG
|-
|molecule||1-methyl-imidazolium A
|-
|method|| RB3LYP
|-
|basis set|| 3-21G
|-
||final energy|| -264.455119
|-
|RMS gradient|| 8.695e-06
|-
|point group|| C1
|}

====Convergence Data====
<pre>
Item Value Threshold Converged?
Maximum Force 0.000019 0.000450 YES
RMS Force 0.000006 0.000300 YES
Maximum Displacement 0.000444 0.001800 YES
RMS Displacement 0.000123 0.001200 YES
</pre>

<pre>
Low frequencies --- -0.0008 -0.0005 -0.0004 1.4143 2.7351 5.5935
Low frequencies --- 80.6776 248.1401 352.9172
</pre>
====Log File====
[[File:JSDB_1-METHYL-IMIDAZOLIUM_A_OPT_CHARGED.LOG]]

===Chloride Ion===

====Calculation Data====
{| class="wikitable"
|name of submitted log file|| JSDB_CHLORINE_OPT.LOG
|-
|molecule||Cl-
|-
|method|| RB3LYP
|-
|basis set|| 3-21G
|-
||final energy|| -458.057087
|-
|RMS gradient|| 0
|-
|point group|| Oh
|}

====Convergence Data====
<pre>
Item Value Threshold Converged?
Maximum Force 0.000000 0.000450 YES
RMS Force 0.000000 0.000300 YES
Maximum Displacement 0.000000 0.001800 YES
RMS Displacement 0.000000 0.001200 YES
</pre>

<pre>
Low frequencies --- -0.0066 -0.0066 -0.0066
</pre>

====Log File====
[[File:JSDB_CHLORINE_OPT.LOG]]

===1-Methyl-Imidazolium Chloride A===

====Calculation Data====
{| class="wikitable"
|name of submitted log file|| JSDB_1-METHYL-IMIDAZOLIUM_CHLORIDE_A_OPT.LOG
|-
|molecule||1-methyl-imidazolium chloride A
|-
|method|| RB3LYP
|-
|basis set|| 3-21G
|-
||final energy|| -722.687898
|-
|RMS gradient|| 1.6519e-05
|-
|point group|| C1
|}

====Convergence Data====
<pre>
Item Value Threshold Converged?
Maximum Force 0.000030 0.000450 YES
RMS Force 0.000009 0.000300 YES
Maximum Displacement 0.000713 0.001800 YES
RMS Displacement 0.000190 0.001200 YES
</pre>

<pre>
Low frequencies --- -5.1515 -2.5544 -0.0030 -0.0030 -0.0020 3.3027
Low frequencies --- 36.1863 63.7820 80.3632
</pre>

====Log File====
[[File:JSDB_1-METHYL-IMIDAZOLIUM_CHLORIDE_A_OPT.LOG]]

===1-Methyl-Imidazolium Chloride B===

====Calculation Data====
{| class="wikitable"
|name of submitted log file|| 1-METHYL-IMIDAZOLIUM_CHLORIDE_B_OPT2.LOG
|-
|molecule||1-methyl-imidazolium chloride B
|-
|method|| RB3LYP
|-
|basis set|| 3-21G
|-
||final energy|| -722.666200
|-
|RMS gradient|| 1.3228e-05
|-
|point group|| C1
|}

====Convergence Data====
<pre>
Item Value Threshold Converged?
Maximum Force 0.000031 0.000450 YES
RMS Force 0.000009 0.000300 YES
Maximum Displacement 0.003701 0.001800 NO
RMS Displacement 0.000761 0.001200 YES
</pre>

<pre>
Low frequencies --- -5.7636 -2.4971 -0.0015 0.0018 0.0032 2.4184
Low frequencies --- 45.4467 162.1595 198.7225
</pre>

====Log File====
[[File:1-METHYL-IMIDAZOLIUM_CHLORIDE_B_OPT2.LOG]]

===1,3-Dimethyl-Imidazolium===

====Calculation Data====
{| class="wikitable"
|name of submitted log file|| JSDB_1,3-DIMETHYL-IMIDAZOLIUM_C_OPTIMISATION2.LOG
|-
|molecule||1,3-Dimethyl-Imidazolium
|-
|method|| RB3LYP
|-
|basis set|| 3-21G
|-
||final energy|| -303.559223
|-
|RMS gradient|| 9.197e-06
|-
|point group|| C1
|}

====Convergence Data====
<pre>
Item Value Threshold Converged?
Maximum Force 0.000034 0.000450 YES
RMS Force 0.000005 0.000300 YES
Maximum Displacement 0.009909 0.001800 NO
RMS Displacement 0.002322 0.001200 NO
</pre>

<pre>
Low frequencies --- -0.0005 -0.0001 0.0003 0.4283 2.6233 4.4264
Low frequencies --- 71.9601 73.9046 193.3269
</pre>
====Log File====
[[File:JSDB_1,3-DIMETHYL-IMIDAZOLIUM_C_OPTIMISATION2.LOG]]

===1,3-Dimethyl-Imidazolium Chloride===

====Calculation Data====
{| class="wikitable"
|name of submitted log file|| JSDB_1-METHYL-IMIDAZOLIUM_CHLORIDE_C_OPT.LOG
|-
|molecule||1,3-Dimethyl-Imidazolium
|-
|method|| RB3LYP
|-
|basis set|| 3-21G
|-
||final energy|| -761.779525
|-
|RMS gradient|| 2.2055e-05
|-
|point group|| C1
|}
====Convergence Data====
<pre>
Item Value Threshold Converged?
Maximum Force 0.000046 0.000450 YES
RMS Force 0.000013 0.000300 YES
Maximum Displacement 0.001828 0.001800 NO
RMS Displacement 0.000422 0.001200 YES
</pre>

<pre>
Low frequencies --- -3.6667 -2.4799 -0.0026 -0.0024 0.0003 3.4255
Low frequencies --- 52.1960 102.5543 107.1904
</pre>

====Log File====
[[File:JSDB_1-METHYL-IMIDAZOLIUM_CHLORIDE_C_OPT.LOG]]

==Trimethylammonium Chloride==
===Calculation Data===
{| class="wikitable"
|name of submitted log file|| BH3 Opt.log
|-
|molecule||C3H10NCl
|-
|method|| RB3LYP
|-
|basis set|| 3-21G
|-
||final energy|| -632.16208
|-
|RMS gradient|| 6.133e-06
|-
|point group|| C1
|}
===Convergence Data===

====Item Table====
<pre>
Item Value Threshold Converged?
Maximum Force 0.000017 0.000450 YES
RMS Force 0.000007 0.000300 YES
Maximum Displacement 0.002004 0.001800 NO
RMS Displacement 0.000651 0.001200 YES
</pre>

====Low Frequencies====
<pre>
Low frequencies --- -5.4821 -2.3017 -0.0033 -0.0020 0.0020 7.2673
Low frequencies --- 55.7661 56.4186 189.8351
</pre>

===Optimised C3H10NCl LOG file===
[[File:TRIMETHYLAMMONIUM_CHLORIDE_OPT.LOG]]

===Optimised C3H10NCl Molecule===
[[File:Trimethylammonium_chloride_snapshot.PNG|250px]]

===Jmol Rotatable Molecule===
<jmol><jmolApplet>
<title>Optimised C3H10NCl Molecule</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>TRIMETHYLAMMONIUM_CHLORIDE_OPT.LOG</uploadedFileContents>
</jmolApplet></jmol>

==BH3 Molecule==
===Calculation Data===
{| class="wikitable"
|name of submitted log file|| BH3 Opt.log
|-
|molecule||BH3
|-
|method|| RB3LYP
|-
|basis set|| 6-31G(d,p)
|-
||final energy|| -26.615324
|-
|RMS gradient|| 2.114e-06
|-
|point group|| D3H
|}

===Convergence Data===

====Item Table====
<pre>
Item Value Threshold Converged?
Maximum Force 0.000004 0.000015 YES
RMS Force 0.000003 0.000010 YES
Maximum Displacement 0.000017 0.000060 YES
RMS Displacement 0.000011 0.000040 YES
</pre>

====Low Frequencies====
<pre>
Low frequencies --- -11.6940 -11.6861 -6.5543 0.0007 0.0280 0.4289
Low frequencies --- 1162.9745 1213.1390 1213.1392
</pre>
====Optimised BH3 Log File====
[[Media:BH3_OPT.LOG]]

===Important Geometric Parameters===
r(B-H)=1.19Â 
θ (H-B-H)= 120°

===Optimised BH3 Molecule===
[[File:BH3_Optimised_Snapshot.PNG|150px]]

===Jmol Rotatable Molecule===
<jmol><jmolApplet>
<title>Optimised BH3 Molecule</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>BH3_OPT.LOG</uploadedFileContents>
</jmolApplet></jmol>

===Infrared Info===
{| class="wikitable"
|Mode|| 1|| 2|| 3|| 4|| 5|| 6
|-
|Wavenumber(cm-1)|| 1163|| 1213|| 1213|| 2583|| 2716|| 2716
|-
|Symmetry|| A2|| E|| E|| A1|| E|| E
|-
|Intensity (arbitrary units)|| 93|| 14|| 14|| 0|| 126|| 126
|}

====Infrared Spectrum====
[[File:BH3_Optimised_IRspec.PNG|250px]]

==NH3BH3 Molecule==
{| class="wikitable"
|name of submitted log file|| NH3BH3 opt2.log
|-
|molecule||NH3BH3
|-
|method|| RB3LYP
|-
|basis set|| 6-31G(d,p)
|-
||final energy|| -83.224689
|-
|RMS gradient|| 1.162e-06
|-
|point group|| C3V
|}

===Convergence Data===
<pre>
Item Value Threshold Converged?
Maximum Force 0.000002 0.000015 YES
RMS Force 0.000001 0.000010 YES
Maximum Displacement 0.000017 0.000060 YES
RMS Displacement 0.000008 0.000040 YES
</pre>

====Low Frequencies====
<pre>
Low frequencies --- -5.4185 -0.3223 -0.0475 0.0010 1.1367 1.2199
Low frequencies --- 263.2927 632.9711 638.4651
</pre>

===Important Geometric Parameters===
r(B-N)=1.67Â 
r(B-H)=1.21Â 
r(N-H)=1.02Â 
θ (H-B-H)= 114°
θ (H-N-H)= 108°

===Optimised NH3BH3===
[[File:NH3BH3_optimised_snapshot.PNG|150px]]

===Jmol Rotatable Molecule===
<jmol><jmolApplet>
<title>Optimised NH3BH3 Molecule</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>NH3BH3_OPT2.LOG</uploadedFileContents>
</jmolApplet></jmol>

===NH3BH3 Log File===
[[Media:NH3BH3_OPT2.LOG]]

===Energies===
E(NH3)= -26.615324 au
E(BH3)= -56.557769 au
E(NH3BH3)= -83.224689 au

====Association Energy of NH3BH3====
E= -0.051596 au
E= -136 kJ/mol

== Lab marking ==
You have a good working wiki. It would be good if you present your work more neatly and clearly. Overall, a good attempt. If you have any specific question, do email Prof. Hunt

== NH3 molecule ==
===Calculation Data===
{| class="wikitable"
|name of submitted log file|| JSDB_NH3OPT-POP.log
|-
|molecule||NH3
|-
|method|| RB3LYP
|-
|basis set|| 6-31G(d,p)
|-
||final energy|| -56.557769
|-
|RMS gradient|| 1.53e-07
|-
|point group|| C3v
|}

===Convergence Data===

====Item Table====
<pre>
Item Value Threshold Converged?
Maximum Force 0.000000 0.000015 YES
RMS Force 0.000000 0.000010 YES
Maximum Displacement 0.000003 0.000060 YES
RMS Displacement 0.000001 0.000040 YES
</pre>

====Low Frequencies====
<pre>
Low frequencies --- -5.6864 -3.6131 -3.6124 0.0017 0.0048 0.0162
Low frequencies --- 1089.3674 1693.9284 1693.9284
</pre>

====Optimised NH3 Log File====
[[Media:JSDB NH3OPT-POP.LOG]]

===Optimised NH3 Molecule===
[[File:birdjo_nh3_optf.png|250px]]

===Optimised NH3 Molecule Rotatable Jmol===
<jmol><jmolApplet>
<title></title>
<color>black</color>
<size>200</size>
<uploadedFileContents>JSDB_NH3OPT-POP.LOG</uploadedFileContents>
</jmolApplet></jmol>

===Important Geometric Parameters===
r(N-H)=1.02Â 
θ (H-N-H)= 106°

===Infrared Information===

{| class="wikitable"
|Mode|| 1|| 2|| 3|| 4|| 5|| 6
|-
|Wavenumber(cm-1)|| 1089|| 1694|| 1694|| 3461|| 3590|| 3590
|-
|Symmetry|| A1|| E|| E|| A1|| E|| E
|-
|Intensity (arbitrary units)|| 145|| 14|| 14|| 1|| 0|| 0
|}

[[File:IR_spec_nh3.PNG]]

===Charge Distribution Data===
[[File:birdjo nh3 charge.PNG|350px]]

[[File:Birdjo_nh3_chargegrid.PNG]]

{| class="wikitable"
|Atom|| N|| H
|-
|Charge|| -1.13|| 0.38
|}

==Cis N2F2 molecule==
===Calculation Data===
{| class="wikitable"
|name of submitted log file|| birdjo_n2f2opt_pop.log
|-
|molecule||N2F2
|-
|method|| RB3LYP
|-
|basis set|| 6-31G(d,p)
|-
||final energy|| -309.01241
|-
|RMS gradient|| 3.17e-07
|-
|point group|| C2V
|}

===Convergence Data===
====Item Table====
<pre>
Item Value Threshold Converged?
Maximum Force 0.000001 0.000015 YES
RMS Force 0.000000 0.000010 YES
Maximum Displacement 0.000001 0.000060 YES
RMS Displacement 0.000001 0.000040 YES
</pre>

====Low Frequencies====

<pre>
Low frequencies --- 0.0016 0.0018 0.0018 3.2233 4.3533 5.0998
Low frequencies --- 347.8772 561.2472 771.6105
</pre>

====Optimised N2F2 Log File====
[[Media:BIRDJO_N2F2OPT_POP.LOG]]

===Optimised N2F2 Molecule===
[[File:Birdjo n2f2opt.PNG|250px]]

Why are there no bonds?

The reason there appears to be no bonds present is because Gaussview only represents bonds within a certain distance parameter. So the N-F bonds are in fact present; they are just not represented on the programme as they are outside this parameter.

===Optimised N2F2 Molecule===
<jmol><jmolApplet>
<title></title>
<color>black</color>
<size>200</size>
<uploadedFileContents>BIRDJO_N2F2OPT_POP.LOG</uploadedFileContents>
</jmolApplet></jmol>

===Important Geometric Parameters===
r(N-F)=1.22Â 
r(N-F)=1.39Â 
θ (F-N-N)=114° 
θ (F-N-N-F)=0°

===Infrared Information===
<pre>
Low frequencies --- 0.0016 0.0018 0.0018 3.2233 4.3533 5.0998
Low frequencies --- 347.8772 561.2472 771.6105
</pre>

{| class="wikitable"
|Mode|| 1|| 2|| 3|| 4|| 5|| 6
|-
|Wavenumber(cm-1)|| 348|| 561|| 772|| 949|| 987|| 1637
|-
|Symmetry|| A1|| A2|| B2|| A1|| B2|| A1
|-
|Intensity (arbitrary units)|| 1|| 0|| 75|| 75|| 81|| 21
|}

[[File:IR_spec_n2f2.PNG]]

Based on the 3N-6 rule we would expect to see 6 vibrational modes, so why do we only see 4 on the IR spectrum?
Because mode 1 at 348cm-1 and mode 2 at 561cm-1 have essentially no absorption value so they are not present on the spectrum.

Which vibration is the asymmetric N-F stretch?
The asymmetric N-F stretch is at 949cm-1.

What is the nature of the highest energy vibration?
It is a symmetric stretch between the two N atoms.

===Charge Distribution Data===
[[File:N2f2_chargedist.PNG]]

[[File:Birdjo_n2f2_chargegrid.PNG]]

{| class="wikitable"
|Atom|| N|| F
|-
|Charge|| 0.22|| -0.22
|}

===Molecular Orbital Data===

Which MOs are the core MOs?

MOs 1 and 2 are the core S orbitals for the Fluorine atoms
MOs 3 and 4 are the core S orbitals for the Nitrogen atoms

===MO9 Image:===
[[File:Birdjo_n2f2_mo9.PNG]]

===LCAO Diagram of MO9===
[[File:MO9_LCAO.JPG|250px]]

Birdjo

2026-05-28T05:54:20Z

Birdjo:

==Scan Data==
===Tabulated Data===
{| class="wikitable"
|Ion|| H-Cl distance (Å)|| C-H distance (Å)|| N-H distance (Å)|| Total Energy (AU)|| Ion Energy (AU)|| Cl- Energy (AU)|| ΔE (AU)|| ΔE (kj/mol)
|-
|A||1.719|| ||1.178|| -722.687898|| -264.455119|| -458.057087|| -0.175692|| -461
|-
|B|| 2.135|| 1.104|| || -722.666200|| -264.455119|| -458.057087|| -0.153994|| -404
|-
|C|| 2.030|| 1.118|| || -761.779525|| -303.559223|| -458.057087||-0.163215|| -429
|}

[[File:JSDB_Trimethcl.png|250px]]
[[File:JSDB_1meimidclA.png|250px]]
[[File:JSDB_Comparison_Graph.png|250px]]
[[File:Scan_of_Trimethylammonium_chloride_graph.PNG|250px]]
[[File:JSDB_1-methyl-imidazolium_chloride_A_Rigid_scan_graph.PNG|250px]]
==Calculation and Convergence Proof for Each Molecule==
===1-Methyl-Imidazolium A===
====Calculation Data====
{| class="wikitable"
|name of submitted log file|| JSDB_1-METHYL-IMIDAZOLIUM_A_OPT_CHARGED.LOG
|-
|molecule||1-methyl-imidazolium A
|-
|method|| RB3LYP
|-
|basis set|| 3-21G
|-
||final energy|| -264.455119
|-
|RMS gradient|| 8.695e-06
|-
|point group|| C1
|}

====Convergence Data====
<pre>
Item Value Threshold Converged?
Maximum Force 0.000019 0.000450 YES
RMS Force 0.000006 0.000300 YES
Maximum Displacement 0.000444 0.001800 YES
RMS Displacement 0.000123 0.001200 YES
</pre>

<pre>
Low frequencies --- -0.0008 -0.0005 -0.0004 1.4143 2.7351 5.5935
Low frequencies --- 80.6776 248.1401 352.9172
</pre>
====Log File====
[[File:JSDB_1-METHYL-IMIDAZOLIUM_A_OPT_CHARGED.LOG]]

===Chloride Ion===

====Calculation Data====
{| class="wikitable"
|name of submitted log file|| JSDB_CHLORINE_OPT.LOG
|-
|molecule||Cl-
|-
|method|| RB3LYP
|-
|basis set|| 3-21G
|-
||final energy|| -458.057087
|-
|RMS gradient|| 0
|-
|point group|| Oh
|}

====Convergence Data====
<pre>
Item Value Threshold Converged?
Maximum Force 0.000000 0.000450 YES
RMS Force 0.000000 0.000300 YES
Maximum Displacement 0.000000 0.001800 YES
RMS Displacement 0.000000 0.001200 YES
</pre>

<pre>
Low frequencies --- -0.0066 -0.0066 -0.0066
</pre>

====Log File====
[[File:JSDB_CHLORINE_OPT.LOG]]

===1-Methyl-Imidazolium Chloride A===

====Calculation Data====
{| class="wikitable"
|name of submitted log file|| JSDB_1-METHYL-IMIDAZOLIUM_CHLORIDE_A_OPT.LOG
|-
|molecule||1-methyl-imidazolium chloride A
|-
|method|| RB3LYP
|-
|basis set|| 3-21G
|-
||final energy|| -722.687898
|-
|RMS gradient|| 1.6519e-05
|-
|point group|| C1
|}

====Convergence Data====
<pre>
Item Value Threshold Converged?
Maximum Force 0.000030 0.000450 YES
RMS Force 0.000009 0.000300 YES
Maximum Displacement 0.000713 0.001800 YES
RMS Displacement 0.000190 0.001200 YES
</pre>

<pre>
Low frequencies --- -5.1515 -2.5544 -0.0030 -0.0030 -0.0020 3.3027
Low frequencies --- 36.1863 63.7820 80.3632
</pre>

====Log File====
[[File:JSDB_1-METHYL-IMIDAZOLIUM_CHLORIDE_A_OPT.LOG]]

===1-Methyl-Imidazolium Chloride B===

====Calculation Data====
{| class="wikitable"
|name of submitted log file|| 1-METHYL-IMIDAZOLIUM_CHLORIDE_B_OPT2.LOG
|-
|molecule||1-methyl-imidazolium chloride B
|-
|method|| RB3LYP
|-
|basis set|| 3-21G
|-
||final energy|| -722.666200
|-
|RMS gradient|| 1.3228e-05
|-
|point group|| C1
|}

====Convergence Data====
<pre>
Item Value Threshold Converged?
Maximum Force 0.000031 0.000450 YES
RMS Force 0.000009 0.000300 YES
Maximum Displacement 0.003701 0.001800 NO
RMS Displacement 0.000761 0.001200 YES
</pre>

<pre>
Low frequencies --- -5.7636 -2.4971 -0.0015 0.0018 0.0032 2.4184
Low frequencies --- 45.4467 162.1595 198.7225
</pre>

====Log File====
[[File:1-METHYL-IMIDAZOLIUM_CHLORIDE_B_OPT2.LOG]]

===1,3-Dimethyl-Imidazolium===

====Calculation Data====
{| class="wikitable"
|name of submitted log file|| JSDB_1,3-DIMETHYL-IMIDAZOLIUM_C_OPTIMISATION2.LOG
|-
|molecule||1,3-Dimethyl-Imidazolium
|-
|method|| RB3LYP
|-
|basis set|| 3-21G
|-
||final energy|| -303.559223
|-
|RMS gradient|| 9.197e-06
|-
|point group|| C1
|}

====Convergence Data====
<pre>
Item Value Threshold Converged?
Maximum Force 0.000034 0.000450 YES
RMS Force 0.000005 0.000300 YES
Maximum Displacement 0.009909 0.001800 NO
RMS Displacement 0.002322 0.001200 NO
</pre>

<pre>
Low frequencies --- -0.0005 -0.0001 0.0003 0.4283 2.6233 4.4264
Low frequencies --- 71.9601 73.9046 193.3269
</pre>
====Log File=====
[[File:JSDB_1,3-DIMETHYL-IMIDAZOLIUM_C_OPTIMISATION2.LOG]]

===1,3-Dimethyl-Imidazolium Chloride===

====Calculation Data====
{| class="wikitable"
|name of submitted log file|| JSDB_1-METHYL-IMIDAZOLIUM_CHLORIDE_C_OPT.LOG
|-
|molecule||1,3-Dimethyl-Imidazolium
|-
|method|| RB3LYP
|-
|basis set|| 3-21G
|-
||final energy|| -761.779525
|-
|RMS gradient|| 2.2055e-05
|-
|point group|| C1
|}
====Convergence Data====
<pre>
Item Value Threshold Converged?
Maximum Force 0.000046 0.000450 YES
RMS Force 0.000013 0.000300 YES
Maximum Displacement 0.001828 0.001800 NO
RMS Displacement 0.000422 0.001200 YES
</pre>

<pre>
Low frequencies --- -3.6667 -2.4799 -0.0026 -0.0024 0.0003 3.4255
Low frequencies --- 52.1960 102.5543 107.1904
</pre>

====Log File====
[[File:JSDB_1-METHYL-IMIDAZOLIUM_CHLORIDE_C_OPT.LOG]]

==Trimethylammonium Chloride==
===Calculation Data===
{| class="wikitable"
|name of submitted log file|| BH3 Opt.log
|-
|molecule||C3H10NCl
|-
|method|| RB3LYP
|-
|basis set|| 3-21G
|-
||final energy|| -632.16208
|-
|RMS gradient|| 6.133e-06
|-
|point group|| C1
|}
===Convergence Data===

====Item Table====
<pre>
Item Value Threshold Converged?
Maximum Force 0.000017 0.000450 YES
RMS Force 0.000007 0.000300 YES
Maximum Displacement 0.002004 0.001800 NO
RMS Displacement 0.000651 0.001200 YES
</pre>

====Low Frequencies====
<pre>
Low frequencies --- -5.4821 -2.3017 -0.0033 -0.0020 0.0020 7.2673
Low frequencies --- 55.7661 56.4186 189.8351
</pre>

===Optimised C3H10NCl LOG file===
[[File:TRIMETHYLAMMONIUM_CHLORIDE_OPT.LOG]]

===Optimised C3H10NCl Molecule===
[[File:Trimethylammonium_chloride_snapshot.PNG|250px]]

===Jmol Rotatable Molecule===
<jmol><jmolApplet>
<title>Optimised C3H10NCl Molecule</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>TRIMETHYLAMMONIUM_CHLORIDE_OPT.LOG</uploadedFileContents>
</jmolApplet></jmol>

==BH3 Molecule==
===Calculation Data===
{| class="wikitable"
|name of submitted log file|| BH3 Opt.log
|-
|molecule||BH3
|-
|method|| RB3LYP
|-
|basis set|| 6-31G(d,p)
|-
||final energy|| -26.615324
|-
|RMS gradient|| 2.114e-06
|-
|point group|| D3H
|}

===Convergence Data===

====Item Table====
<pre>
Item Value Threshold Converged?
Maximum Force 0.000004 0.000015 YES
RMS Force 0.000003 0.000010 YES
Maximum Displacement 0.000017 0.000060 YES
RMS Displacement 0.000011 0.000040 YES
</pre>

====Low Frequencies====
<pre>
Low frequencies --- -11.6940 -11.6861 -6.5543 0.0007 0.0280 0.4289
Low frequencies --- 1162.9745 1213.1390 1213.1392
</pre>
====Optimised BH3 Log File====
[[Media:BH3_OPT.LOG]]

===Important Geometric Parameters===
r(B-H)=1.19Â 
θ (H-B-H)= 120°

===Optimised BH3 Molecule===
[[File:BH3_Optimised_Snapshot.PNG|150px]]

===Jmol Rotatable Molecule===
<jmol><jmolApplet>
<title>Optimised BH3 Molecule</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>BH3_OPT.LOG</uploadedFileContents>
</jmolApplet></jmol>

===Infrared Info===
{| class="wikitable"
|Mode|| 1|| 2|| 3|| 4|| 5|| 6
|-
|Wavenumber(cm-1)|| 1163|| 1213|| 1213|| 2583|| 2716|| 2716
|-
|Symmetry|| A2|| E|| E|| A1|| E|| E
|-
|Intensity (arbitrary units)|| 93|| 14|| 14|| 0|| 126|| 126
|}

====Infrared Spectrum====
[[File:BH3_Optimised_IRspec.PNG|250px]]

==NH3BH3 Molecule==
{| class="wikitable"
|name of submitted log file|| NH3BH3 opt2.log
|-
|molecule||NH3BH3
|-
|method|| RB3LYP
|-
|basis set|| 6-31G(d,p)
|-
||final energy|| -83.224689
|-
|RMS gradient|| 1.162e-06
|-
|point group|| C3V
|}

===Convergence Data===
<pre>
Item Value Threshold Converged?
Maximum Force 0.000002 0.000015 YES
RMS Force 0.000001 0.000010 YES
Maximum Displacement 0.000017 0.000060 YES
RMS Displacement 0.000008 0.000040 YES
</pre>

====Low Frequencies====
<pre>
Low frequencies --- -5.4185 -0.3223 -0.0475 0.0010 1.1367 1.2199
Low frequencies --- 263.2927 632.9711 638.4651
</pre>

===Important Geometric Parameters===
r(B-N)=1.67Â 
r(B-H)=1.21Â 
r(N-H)=1.02Â 
θ (H-B-H)= 114°
θ (H-N-H)= 108°

===Optimised NH3BH3===
[[File:NH3BH3_optimised_snapshot.PNG|150px]]

===Jmol Rotatable Molecule===
<jmol><jmolApplet>
<title>Optimised NH3BH3 Molecule</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>NH3BH3_OPT2.LOG</uploadedFileContents>
</jmolApplet></jmol>

===NH3BH3 Log File===
[[Media:NH3BH3_OPT2.LOG]]

===Energies===
E(NH3)= -26.615324 au
E(BH3)= -56.557769 au
E(NH3BH3)= -83.224689 au

====Association Energy of NH3BH3====
E= -0.051596 au
E= -136 kJ/mol

== Lab marking ==
You have a good working wiki. It would be good if you present your work more neatly and clearly. Overall, a good attempt. If you have any specific question, do email Prof. Hunt

== NH3 molecule ==
===Calculation Data===
{| class="wikitable"
|name of submitted log file|| JSDB_NH3OPT-POP.log
|-
|molecule||NH3
|-
|method|| RB3LYP
|-
|basis set|| 6-31G(d,p)
|-
||final energy|| -56.557769
|-
|RMS gradient|| 1.53e-07
|-
|point group|| C3v
|}

===Convergence Data===

====Item Table====
<pre>
Item Value Threshold Converged?
Maximum Force 0.000000 0.000015 YES
RMS Force 0.000000 0.000010 YES
Maximum Displacement 0.000003 0.000060 YES
RMS Displacement 0.000001 0.000040 YES
</pre>

====Low Frequencies====
<pre>
Low frequencies --- -5.6864 -3.6131 -3.6124 0.0017 0.0048 0.0162
Low frequencies --- 1089.3674 1693.9284 1693.9284
</pre>

====Optimised NH3 Log File====
[[Media:JSDB NH3OPT-POP.LOG]]

===Optimised NH3 Molecule===
[[File:birdjo_nh3_optf.png|250px]]

===Optimised NH3 Molecule Rotatable Jmol===
<jmol><jmolApplet>
<title></title>
<color>black</color>
<size>200</size>
<uploadedFileContents>JSDB_NH3OPT-POP.LOG</uploadedFileContents>
</jmolApplet></jmol>

===Important Geometric Parameters===
r(N-H)=1.02Â 
θ (H-N-H)= 106°

===Infrared Information===

{| class="wikitable"
|Mode|| 1|| 2|| 3|| 4|| 5|| 6
|-
|Wavenumber(cm-1)|| 1089|| 1694|| 1694|| 3461|| 3590|| 3590
|-
|Symmetry|| A1|| E|| E|| A1|| E|| E
|-
|Intensity (arbitrary units)|| 145|| 14|| 14|| 1|| 0|| 0
|}

[[File:IR_spec_nh3.PNG]]

===Charge Distribution Data===
[[File:birdjo nh3 charge.PNG|350px]]

[[File:Birdjo_nh3_chargegrid.PNG]]

{| class="wikitable"
|Atom|| N|| H
|-
|Charge|| -1.13|| 0.38
|}

==Cis N2F2 molecule==
===Calculation Data===
{| class="wikitable"
|name of submitted log file|| birdjo_n2f2opt_pop.log
|-
|molecule||N2F2
|-
|method|| RB3LYP
|-
|basis set|| 6-31G(d,p)
|-
||final energy|| -309.01241
|-
|RMS gradient|| 3.17e-07
|-
|point group|| C2V
|}

===Convergence Data===
====Item Table====
<pre>
Item Value Threshold Converged?
Maximum Force 0.000001 0.000015 YES
RMS Force 0.000000 0.000010 YES
Maximum Displacement 0.000001 0.000060 YES
RMS Displacement 0.000001 0.000040 YES
</pre>

====Low Frequencies====

<pre>
Low frequencies --- 0.0016 0.0018 0.0018 3.2233 4.3533 5.0998
Low frequencies --- 347.8772 561.2472 771.6105
</pre>

====Optimised N2F2 Log File====
[[Media:BIRDJO_N2F2OPT_POP.LOG]]

===Optimised N2F2 Molecule===
[[File:Birdjo n2f2opt.PNG|250px]]

Why are there no bonds?

The reason there appears to be no bonds present is because Gaussview only represents bonds within a certain distance parameter. So the N-F bonds are in fact present; they are just not represented on the programme as they are outside this parameter.

===Optimised N2F2 Molecule===
<jmol><jmolApplet>
<title></title>
<color>black</color>
<size>200</size>
<uploadedFileContents>BIRDJO_N2F2OPT_POP.LOG</uploadedFileContents>
</jmolApplet></jmol>

===Important Geometric Parameters===
r(N-F)=1.22Â 
r(N-F)=1.39Â 
θ (F-N-N)=114° 
θ (F-N-N-F)=0°

===Infrared Information===
<pre>
Low frequencies --- 0.0016 0.0018 0.0018 3.2233 4.3533 5.0998
Low frequencies --- 347.8772 561.2472 771.6105
</pre>

{| class="wikitable"
|Mode|| 1|| 2|| 3|| 4|| 5|| 6
|-
|Wavenumber(cm-1)|| 348|| 561|| 772|| 949|| 987|| 1637
|-
|Symmetry|| A1|| A2|| B2|| A1|| B2|| A1
|-
|Intensity (arbitrary units)|| 1|| 0|| 75|| 75|| 81|| 21
|}

[[File:IR_spec_n2f2.PNG]]

Based on the 3N-6 rule we would expect to see 6 vibrational modes, so why do we only see 4 on the IR spectrum?
Because mode 1 at 348cm-1 and mode 2 at 561cm-1 have essentially no absorption value so they are not present on the spectrum.

Which vibration is the asymmetric N-F stretch?
The asymmetric N-F stretch is at 949cm-1.

What is the nature of the highest energy vibration?
It is a symmetric stretch between the two N atoms.

===Charge Distribution Data===
[[File:N2f2_chargedist.PNG]]

[[File:Birdjo_n2f2_chargegrid.PNG]]

{| class="wikitable"
|Atom|| N|| F
|-
|Charge|| 0.22|| -0.22
|}

===Molecular Orbital Data===

Which MOs are the core MOs?

MOs 1 and 2 are the core S orbitals for the Fluorine atoms
MOs 3 and 4 are the core S orbitals for the Nitrogen atoms

===MO9 Image:===
[[File:Birdjo_n2f2_mo9.PNG]]

===LCAO Diagram of MO9===
[[File:MO9_LCAO.JPG|250px]]

Birdjo

2026-05-28T03:33:05Z

Birdjo: /* Calculation Data */

==Scan Data==
===Tabulated Data===
{| class="wikitable"
|Ion|| H-Cl distance (Å)|| C-H distance (Å)|| N-H distance (Å)|| Total Energy (AU)|| Ion Energy (AU)|| Cl- Energy (AU)|| ΔE (AU)|| ΔE (kj/mol)
|-
|A||1.719|| ||1.178|| -722.687898|| -264.455119|| -458.057087|| -0.175692|| -461
|-
|B|| 2.135|| 1.104|| || -722.666200|| -264.455119|| -458.057087|| -0.153994|| -404
|-
|C|| 2.030|| 1.118|| || -761.779525|| -303.559223|| -458.057087||-0.163215|| -429
|}

[[File:JSDB_Trimethcl.png|250px]]
[[File:JSDB_1meimidclA.png|250px]]
[[File:JSDB_Comparison_Graph.png|250px]]
[[File:Scan_of_Trimethylammonium_chloride_graph.PNG|250px]]
[[File:JSDB_1-methyl-imidazolium_chloride_A_Rigid_scan_graph.PNG|250px]]
==1-Methylammonium Chloride==
===1-Methyl-Imidazolium A===
====Calculation Data====
{| class="wikitable"
|name of submitted log file|| JSDB_1-METHYL-IMIDAZOLIUM_A_OPT_CHARGED.LOG
|-
|molecule||1-methyl-imidazolium A
|-
|method|| RB3LYP
|-
|basis set|| 3-21G
|-
||final energy|| -264.455119
|-
|RMS gradient|| 8.695e-06
|-
|point group|| C1
|}

====Convergence Data====
<pre>
Item Value Threshold Converged?
Maximum Force 0.000019 0.000450 YES
RMS Force 0.000006 0.000300 YES
Maximum Displacement 0.000444 0.001800 YES
RMS Displacement 0.000123 0.001200 YES
</pre>

<pre>
Low frequencies --- -0.0008 -0.0005 -0.0004 1.4143 2.7351 5.5935
Low frequencies --- 80.6776 248.1401 352.9172
</pre>
====Log File====
[[File:JSDB_1-METHYL-IMIDAZOLIUM_A_OPT_CHARGED.LOG]]

===Chloride Ion===

====Calculation Data====
{| class="wikitable"
|name of submitted log file|| JSDB_CHLORINE_OPT.LOG
|-
|molecule||Cl-
|-
|method|| RB3LYP
|-
|basis set|| 3-21G
|-
||final energy|| -458.057087
|-
|RMS gradient|| 0
|-
|point group|| Oh
|}

====Convergence Data====
<pre>
Item Value Threshold Converged?
Maximum Force 0.000000 0.000450 YES
RMS Force 0.000000 0.000300 YES
Maximum Displacement 0.000000 0.001800 YES
RMS Displacement 0.000000 0.001200 YES
</pre>

<pre>
Low frequencies --- -0.0066 -0.0066 -0.0066
</pre>

====Log File====
[[File:JSDB_CHLORINE_OPT.LOG]]

===1-Methyl-Imidazolium Chloride A===

====Calculation Data====
{| class="wikitable"
|name of submitted log file|| JSDB_1-METHYL-IMIDAZOLIUM_CHLORIDE_A_OPT.LOG
|-
|molecule||1-methyl-imidazolium chloride A
|-
|method|| RB3LYP
|-
|basis set|| 3-21G
|-
||final energy|| -722.687898
|-
|RMS gradient|| 1.6519e-05
|-
|point group|| C1
|}

====Convergence Data====
<pre>
Item Value Threshold Converged?
Maximum Force 0.000030 0.000450 YES
RMS Force 0.000009 0.000300 YES
Maximum Displacement 0.000713 0.001800 YES
RMS Displacement 0.000190 0.001200 YES
</pre>

<pre>
Low frequencies --- -5.1515 -2.5544 -0.0030 -0.0030 -0.0020 3.3027
Low frequencies --- 36.1863 63.7820 80.3632
</pre>

====Log File====
[[File:JSDB_1-METHYL-IMIDAZOLIUM_CHLORIDE_A_OPT.LOG]]

===1-Methyl-Imidazolium Chloride B===

====Calculation Data====
{| class="wikitable"
|name of submitted log file|| 1-METHYL-IMIDAZOLIUM_CHLORIDE_B_OPT2.LOG
|-
|molecule||1-methyl-imidazolium chloride B
|-
|method|| RB3LYP
|-
|basis set|| 3-21G
|-
||final energy|| -722.666200
|-
|RMS gradient|| 1.3228e-05
|-
|point group|| C1
|}

====Convergence Data====
<pre>
Item Value Threshold Converged?
Maximum Force 0.000031 0.000450 YES
RMS Force 0.000009 0.000300 YES
Maximum Displacement 0.003701 0.001800 NO
RMS Displacement 0.000761 0.001200 YES
</pre>

<pre>
Low frequencies --- -5.7636 -2.4971 -0.0015 0.0018 0.0032 2.4184
Low frequencies --- 45.4467 162.1595 198.7225
</pre>

====Log File====
[[File:1-METHYL-IMIDAZOLIUM_CHLORIDE_B_OPT2.LOG]]

===1,3-Dimethyl-Imidazolium===

====Calculation Data====
{| class="wikitable"
|name of submitted log file|| JSDB_1,3-DIMETHYL-IMIDAZOLIUM_C_OPTIMISATION2.LOG
|-
|molecule||1,3-Dimethyl-Imidazolium
|-
|method|| RB3LYP
|-
|basis set|| 3-21G
|-
||final energy|| -303.559223
|-
|RMS gradient|| 9.197e-06
|-
|point group|| C1
|}

====Convergence Data====
<pre>
Item Value Threshold Converged?
Maximum Force 0.000034 0.000450 YES
RMS Force 0.000005 0.000300 YES
Maximum Displacement 0.009909 0.001800 NO
RMS Displacement 0.002322 0.001200 NO
</pre>

<pre>
Low frequencies --- -0.0005 -0.0001 0.0003 0.4283 2.6233 4.4264
Low frequencies --- 71.9601 73.9046 193.3269
</pre>
====Log File=====
[[File:JSDB_1,3-DIMETHYL-IMIDAZOLIUM_C_OPTIMISATION2.LOG]]

===1,3-Dimethyl-Imidazolium Chloride===

====Calculation Data====
{| class="wikitable"
|name of submitted log file|| JSDB_1-METHYL-IMIDAZOLIUM_CHLORIDE_C_OPT.LOG
|-
|molecule||1,3-Dimethyl-Imidazolium
|-
|method|| RB3LYP
|-
|basis set|| 3-21G
|-
||final energy|| -761.779525
|-
|RMS gradient|| 2.2055e-05
|-
|point group|| C1
|}
====Convergence Data====
<pre>
Item Value Threshold Converged?
Maximum Force 0.000046 0.000450 YES
RMS Force 0.000013 0.000300 YES
Maximum Displacement 0.001828 0.001800 NO
RMS Displacement 0.000422 0.001200 YES
</pre>

<pre>
Low frequencies --- -3.6667 -2.4799 -0.0026 -0.0024 0.0003 3.4255
Low frequencies --- 52.1960 102.5543 107.1904
</pre>

====Log File====
[[File:JSDB_1-METHYL-IMIDAZOLIUM_CHLORIDE_C_OPT.LOG]]

==Trimethylammonium Chloride==
===Calculation Data===
{| class="wikitable"
|name of submitted log file|| BH3 Opt.log
|-
|molecule||C3H10NCl
|-
|method|| RB3LYP
|-
|basis set|| 3-21G
|-
||final energy|| -632.16208
|-
|RMS gradient|| 6.133e-06
|-
|point group|| C1
|}
===Convergence Data===

====Item Table====
<pre>
Item Value Threshold Converged?
Maximum Force 0.000017 0.000450 YES
RMS Force 0.000007 0.000300 YES
Maximum Displacement 0.002004 0.001800 NO
RMS Displacement 0.000651 0.001200 YES
</pre>

====Low Frequencies====
<pre>
Low frequencies --- -5.4821 -2.3017 -0.0033 -0.0020 0.0020 7.2673
Low frequencies --- 55.7661 56.4186 189.8351
</pre>

===Optimised C3H10NCl LOG file===
[[File:TRIMETHYLAMMONIUM_CHLORIDE_OPT.LOG]]

===Optimised C3H10NCl Molecule===
[[File:Trimethylammonium_chloride_snapshot.PNG|250px]]

===Jmol Rotatable Molecule===
<jmol><jmolApplet>
<title>Optimised C3H10NCl Molecule</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>TRIMETHYLAMMONIUM_CHLORIDE_OPT.LOG</uploadedFileContents>
</jmolApplet></jmol>

==BH3 Molecule==
===Calculation Data===
{| class="wikitable"
|name of submitted log file|| BH3 Opt.log
|-
|molecule||BH3
|-
|method|| RB3LYP
|-
|basis set|| 6-31G(d,p)
|-
||final energy|| -26.615324
|-
|RMS gradient|| 2.114e-06
|-
|point group|| D3H
|}

===Convergence Data===

====Item Table====
<pre>
Item Value Threshold Converged?
Maximum Force 0.000004 0.000015 YES
RMS Force 0.000003 0.000010 YES
Maximum Displacement 0.000017 0.000060 YES
RMS Displacement 0.000011 0.000040 YES
</pre>

====Low Frequencies====
<pre>
Low frequencies --- -11.6940 -11.6861 -6.5543 0.0007 0.0280 0.4289
Low frequencies --- 1162.9745 1213.1390 1213.1392
</pre>
====Optimised BH3 Log File====
[[Media:BH3_OPT.LOG]]

===Important Geometric Parameters===
r(B-H)=1.19Â 
θ (H-B-H)= 120°

===Optimised BH3 Molecule===
[[File:BH3_Optimised_Snapshot.PNG|150px]]

===Jmol Rotatable Molecule===
<jmol><jmolApplet>
<title>Optimised BH3 Molecule</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>BH3_OPT.LOG</uploadedFileContents>
</jmolApplet></jmol>

===Infrared Info===
{| class="wikitable"
|Mode|| 1|| 2|| 3|| 4|| 5|| 6
|-
|Wavenumber(cm-1)|| 1163|| 1213|| 1213|| 2583|| 2716|| 2716
|-
|Symmetry|| A2|| E|| E|| A1|| E|| E
|-
|Intensity (arbitrary units)|| 93|| 14|| 14|| 0|| 126|| 126
|}

====Infrared Spectrum====
[[File:BH3_Optimised_IRspec.PNG|250px]]

==NH3BH3 Molecule==
{| class="wikitable"
|name of submitted log file|| NH3BH3 opt2.log
|-
|molecule||NH3BH3
|-
|method|| RB3LYP
|-
|basis set|| 6-31G(d,p)
|-
||final energy|| -83.224689
|-
|RMS gradient|| 1.162e-06
|-
|point group|| C3V
|}

===Convergence Data===
<pre>
Item Value Threshold Converged?
Maximum Force 0.000002 0.000015 YES
RMS Force 0.000001 0.000010 YES
Maximum Displacement 0.000017 0.000060 YES
RMS Displacement 0.000008 0.000040 YES
</pre>

====Low Frequencies====
<pre>
Low frequencies --- -5.4185 -0.3223 -0.0475 0.0010 1.1367 1.2199
Low frequencies --- 263.2927 632.9711 638.4651
</pre>

===Important Geometric Parameters===
r(B-N)=1.67Â 
r(B-H)=1.21Â 
r(N-H)=1.02Â 
θ (H-B-H)= 114°
θ (H-N-H)= 108°

===Optimised NH3BH3===
[[File:NH3BH3_optimised_snapshot.PNG|150px]]

===Jmol Rotatable Molecule===
<jmol><jmolApplet>
<title>Optimised NH3BH3 Molecule</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>NH3BH3_OPT2.LOG</uploadedFileContents>
</jmolApplet></jmol>

===NH3BH3 Log File===
[[Media:NH3BH3_OPT2.LOG]]

===Energies===
E(NH3)= -26.615324 au
E(BH3)= -56.557769 au
E(NH3BH3)= -83.224689 au

====Association Energy of NH3BH3====
E= -0.051596 au
E= -136 kJ/mol

== Lab marking ==
You have a good working wiki. It would be good if you present your work more neatly and clearly. Overall, a good attempt. If you have any specific question, do email Prof. Hunt

== NH3 molecule ==
===Calculation Data===
{| class="wikitable"
|name of submitted log file|| JSDB_NH3OPT-POP.log
|-
|molecule||NH3
|-
|method|| RB3LYP
|-
|basis set|| 6-31G(d,p)
|-
||final energy|| -56.557769
|-
|RMS gradient|| 1.53e-07
|-
|point group|| C3v
|}

===Convergence Data===

====Item Table====
<pre>
Item Value Threshold Converged?
Maximum Force 0.000000 0.000015 YES
RMS Force 0.000000 0.000010 YES
Maximum Displacement 0.000003 0.000060 YES
RMS Displacement 0.000001 0.000040 YES
</pre>

====Low Frequencies====
<pre>
Low frequencies --- -5.6864 -3.6131 -3.6124 0.0017 0.0048 0.0162
Low frequencies --- 1089.3674 1693.9284 1693.9284
</pre>

====Optimised NH3 Log File====
[[Media:JSDB NH3OPT-POP.LOG]]

===Optimised NH3 Molecule===
[[File:birdjo_nh3_optf.png|250px]]

===Optimised NH3 Molecule Rotatable Jmol===
<jmol><jmolApplet>
<title></title>
<color>black</color>
<size>200</size>
<uploadedFileContents>JSDB_NH3OPT-POP.LOG</uploadedFileContents>
</jmolApplet></jmol>

===Important Geometric Parameters===
r(N-H)=1.02Â 
θ (H-N-H)= 106°

===Infrared Information===

{| class="wikitable"
|Mode|| 1|| 2|| 3|| 4|| 5|| 6
|-
|Wavenumber(cm-1)|| 1089|| 1694|| 1694|| 3461|| 3590|| 3590
|-
|Symmetry|| A1|| E|| E|| A1|| E|| E
|-
|Intensity (arbitrary units)|| 145|| 14|| 14|| 1|| 0|| 0
|}

[[File:IR_spec_nh3.PNG]]

===Charge Distribution Data===
[[File:birdjo nh3 charge.PNG|350px]]

[[File:Birdjo_nh3_chargegrid.PNG]]

{| class="wikitable"
|Atom|| N|| H
|-
|Charge|| -1.13|| 0.38
|}

==Cis N2F2 molecule==
===Calculation Data===
{| class="wikitable"
|name of submitted log file|| birdjo_n2f2opt_pop.log
|-
|molecule||N2F2
|-
|method|| RB3LYP
|-
|basis set|| 6-31G(d,p)
|-
||final energy|| -309.01241
|-
|RMS gradient|| 3.17e-07
|-
|point group|| C2V
|}

===Convergence Data===
====Item Table====
<pre>
Item Value Threshold Converged?
Maximum Force 0.000001 0.000015 YES
RMS Force 0.000000 0.000010 YES
Maximum Displacement 0.000001 0.000060 YES
RMS Displacement 0.000001 0.000040 YES
</pre>

====Low Frequencies====

<pre>
Low frequencies --- 0.0016 0.0018 0.0018 3.2233 4.3533 5.0998
Low frequencies --- 347.8772 561.2472 771.6105
</pre>

====Optimised N2F2 Log File====
[[Media:BIRDJO_N2F2OPT_POP.LOG]]

===Optimised N2F2 Molecule===
[[File:Birdjo n2f2opt.PNG|250px]]

Why are there no bonds?

The reason there appears to be no bonds present is because Gaussview only represents bonds within a certain distance parameter. So the N-F bonds are in fact present; they are just not represented on the programme as they are outside this parameter.

===Optimised N2F2 Molecule===
<jmol><jmolApplet>
<title></title>
<color>black</color>
<size>200</size>
<uploadedFileContents>BIRDJO_N2F2OPT_POP.LOG</uploadedFileContents>
</jmolApplet></jmol>

===Important Geometric Parameters===
r(N-F)=1.22Â 
r(N-F)=1.39Â 
θ (F-N-N)=114° 
θ (F-N-N-F)=0°

===Infrared Information===
<pre>
Low frequencies --- 0.0016 0.0018 0.0018 3.2233 4.3533 5.0998
Low frequencies --- 347.8772 561.2472 771.6105
</pre>

{| class="wikitable"
|Mode|| 1|| 2|| 3|| 4|| 5|| 6
|-
|Wavenumber(cm-1)|| 348|| 561|| 772|| 949|| 987|| 1637
|-
|Symmetry|| A1|| A2|| B2|| A1|| B2|| A1
|-
|Intensity (arbitrary units)|| 1|| 0|| 75|| 75|| 81|| 21
|}

[[File:IR_spec_n2f2.PNG]]

Based on the 3N-6 rule we would expect to see 6 vibrational modes, so why do we only see 4 on the IR spectrum?
Because mode 1 at 348cm-1 and mode 2 at 561cm-1 have essentially no absorption value so they are not present on the spectrum.

Which vibration is the asymmetric N-F stretch?
The asymmetric N-F stretch is at 949cm-1.

What is the nature of the highest energy vibration?
It is a symmetric stretch between the two N atoms.

===Charge Distribution Data===
[[File:N2f2_chargedist.PNG]]

[[File:Birdjo_n2f2_chargegrid.PNG]]

{| class="wikitable"
|Atom|| N|| F
|-
|Charge|| 0.22|| -0.22
|}

===Molecular Orbital Data===

Which MOs are the core MOs?

MOs 1 and 2 are the core S orbitals for the Fluorine atoms
MOs 3 and 4 are the core S orbitals for the Nitrogen atoms

===MO9 Image:===
[[File:Birdjo_n2f2_mo9.PNG]]

===LCAO Diagram of MO9===
[[File:MO9_LCAO.JPG|250px]]

Birdjo

2026-05-28T03:32:01Z

Birdjo:

==Scan Data==
===Tabulated Data===
{| class="wikitable"
|Ion|| H-Cl distance (Å)|| C-H distance (Å)|| N-H distance (Å)|| Total Energy (AU)|| Ion Energy (AU)|| Cl- Energy (AU)|| ΔE (AU)|| ΔE (kj/mol)
|-
|A||1.719|| ||1.178|| -722.687898|| -264.455119|| -458.057087|| -0.175692|| -461
|-
|B|| 2.135|| 1.104|| || -722.666200|| -264.455119|| -458.057087|| -0.153994|| -404
|-
|C|| 2.030|| 1.118|| || -761.779525|| -303.559223|| -458.057087||-0.163215|| -429
|}

[[File:JSDB_Trimethcl.png|250px]]
[[File:JSDB_1meimidclA.png|250px]]
[[File:JSDB_Comparison_Graph.png|250px]]
[[File:Scan_of_Trimethylammonium_chloride_graph.PNG|250px]]
[[File:JSDB_1-methyl-imidazolium_chloride_A_Rigid_scan_graph.PNG|250px]]
==1-Methylammonium Chloride==
===1-Methyl-Imidazolium A===
====Calculation Data====
{| class="wikitable"
|name of submitted log file|| JSDB_1-METHYL-IMIDAZOLIUM_A_OPT_CHARGED.LOG
|-
|molecule||1-methyl-imidazolium A
|-
|method|| RB3LYP
|-
|basis set|| 3-21G
|-
||final energy|| -264.455119
|-
|RMS gradient|| 8.695e-06
|-
|point group|| C1
|}

====Convergence Data====
<pre>
Item Value Threshold Converged?
Maximum Force 0.000019 0.000450 YES
RMS Force 0.000006 0.000300 YES
Maximum Displacement 0.000444 0.001800 YES
RMS Displacement 0.000123 0.001200 YES
</pre>

<pre>
Low frequencies --- -0.0008 -0.0005 -0.0004 1.4143 2.7351 5.5935
Low frequencies --- 80.6776 248.1401 352.9172
</pre>
====Log File====
[[File:JSDB_1-METHYL-IMIDAZOLIUM_A_OPT_CHARGED.LOG]]

===Chloride Ion===

====Calculation Data====
{| class="wikitable"
|name of submitted log file|| JSDB_CHLORINE_OPT.LOG
|-
|molecule||Cl-
|-
|method|| RB3LYP
|-
|basis set|| 3-21G
|-
||final energy|| -458.057087
|-
|RMS gradient|| 0
|-
|point group|| C1
|}

====Convergence Data====
<pre>
Item Value Threshold Converged?
Maximum Force 0.000000 0.000450 YES
RMS Force 0.000000 0.000300 YES
Maximum Displacement 0.000000 0.001800 YES
RMS Displacement 0.000000 0.001200 YES
</pre>

<pre>
Low frequencies --- -0.0066 -0.0066 -0.0066
</pre>

====Log File====
[[File:JSDB_CHLORINE_OPT.LOG]]

===1-Methyl-Imidazolium Chloride A===

====Calculation Data====
{| class="wikitable"
|name of submitted log file|| JSDB_1-METHYL-IMIDAZOLIUM_CHLORIDE_A_OPT.LOG
|-
|molecule||1-methyl-imidazolium chloride A
|-
|method|| RB3LYP
|-
|basis set|| 3-21G
|-
||final energy|| -722.687898
|-
|RMS gradient|| 1.6519e-05
|-
|point group|| C1
|}

====Convergence Data====
<pre>
Item Value Threshold Converged?
Maximum Force 0.000030 0.000450 YES
RMS Force 0.000009 0.000300 YES
Maximum Displacement 0.000713 0.001800 YES
RMS Displacement 0.000190 0.001200 YES
</pre>

<pre>
Low frequencies --- -5.1515 -2.5544 -0.0030 -0.0030 -0.0020 3.3027
Low frequencies --- 36.1863 63.7820 80.3632
</pre>

====Log File====
[[File:JSDB_1-METHYL-IMIDAZOLIUM_CHLORIDE_A_OPT.LOG]]

===1-Methyl-Imidazolium Chloride B===

====Calculation Data====
{| class="wikitable"
|name of submitted log file|| 1-METHYL-IMIDAZOLIUM_CHLORIDE_B_OPT2.LOG
|-
|molecule||1-methyl-imidazolium chloride B
|-
|method|| RB3LYP
|-
|basis set|| 3-21G
|-
||final energy|| -722.666200
|-
|RMS gradient|| 1.3228e-05
|-
|point group|| C1
|}

====Convergence Data====
<pre>
Item Value Threshold Converged?
Maximum Force 0.000031 0.000450 YES
RMS Force 0.000009 0.000300 YES
Maximum Displacement 0.003701 0.001800 NO
RMS Displacement 0.000761 0.001200 YES
</pre>

<pre>
Low frequencies --- -5.7636 -2.4971 -0.0015 0.0018 0.0032 2.4184
Low frequencies --- 45.4467 162.1595 198.7225
</pre>

====Log File====
[[File:1-METHYL-IMIDAZOLIUM_CHLORIDE_B_OPT2.LOG]]

===1,3-Dimethyl-Imidazolium===

====Calculation Data====
{| class="wikitable"
|name of submitted log file|| JSDB_1,3-DIMETHYL-IMIDAZOLIUM_C_OPTIMISATION2.LOG
|-
|molecule||1,3-Dimethyl-Imidazolium
|-
|method|| RB3LYP
|-
|basis set|| 3-21G
|-
||final energy|| -303.559223
|-
|RMS gradient|| 9.197e-06
|-
|point group|| C1
|}

====Convergence Data====
<pre>
Item Value Threshold Converged?
Maximum Force 0.000034 0.000450 YES
RMS Force 0.000005 0.000300 YES
Maximum Displacement 0.009909 0.001800 NO
RMS Displacement 0.002322 0.001200 NO
</pre>

<pre>
Low frequencies --- -0.0005 -0.0001 0.0003 0.4283 2.6233 4.4264
Low frequencies --- 71.9601 73.9046 193.3269
</pre>
====Log File=====
[[File:JSDB_1,3-DIMETHYL-IMIDAZOLIUM_C_OPTIMISATION2.LOG]]

===1,3-Dimethyl-Imidazolium Chloride===

====Calculation Data====
{| class="wikitable"
|name of submitted log file|| JSDB_1-METHYL-IMIDAZOLIUM_CHLORIDE_C_OPT.LOG
|-
|molecule||1,3-Dimethyl-Imidazolium
|-
|method|| RB3LYP
|-
|basis set|| 3-21G
|-
||final energy|| -761.779525
|-
|RMS gradient|| 2.2055e-05
|-
|point group|| C1
|}
====Convergence Data====
<pre>
Item Value Threshold Converged?
Maximum Force 0.000046 0.000450 YES
RMS Force 0.000013 0.000300 YES
Maximum Displacement 0.001828 0.001800 NO
RMS Displacement 0.000422 0.001200 YES
</pre>

<pre>
Low frequencies --- -3.6667 -2.4799 -0.0026 -0.0024 0.0003 3.4255
Low frequencies --- 52.1960 102.5543 107.1904
</pre>

====Log File====
[[File:JSDB_1-METHYL-IMIDAZOLIUM_CHLORIDE_C_OPT.LOG]]

==Trimethylammonium Chloride==
===Calculation Data===
{| class="wikitable"
|name of submitted log file|| BH3 Opt.log
|-
|molecule||C3H10NCl
|-
|method|| RB3LYP
|-
|basis set|| 3-21G
|-
||final energy|| -632.16208
|-
|RMS gradient|| 6.133e-06
|-
|point group|| C1
|}
===Convergence Data===

====Item Table====
<pre>
Item Value Threshold Converged?
Maximum Force 0.000017 0.000450 YES
RMS Force 0.000007 0.000300 YES
Maximum Displacement 0.002004 0.001800 NO
RMS Displacement 0.000651 0.001200 YES
</pre>

====Low Frequencies====
<pre>
Low frequencies --- -5.4821 -2.3017 -0.0033 -0.0020 0.0020 7.2673
Low frequencies --- 55.7661 56.4186 189.8351
</pre>

===Optimised C3H10NCl LOG file===
[[File:TRIMETHYLAMMONIUM_CHLORIDE_OPT.LOG]]

===Optimised C3H10NCl Molecule===
[[File:Trimethylammonium_chloride_snapshot.PNG|250px]]

===Jmol Rotatable Molecule===
<jmol><jmolApplet>
<title>Optimised C3H10NCl Molecule</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>TRIMETHYLAMMONIUM_CHLORIDE_OPT.LOG</uploadedFileContents>
</jmolApplet></jmol>

==BH3 Molecule==
===Calculation Data===
{| class="wikitable"
|name of submitted log file|| BH3 Opt.log
|-
|molecule||BH3
|-
|method|| RB3LYP
|-
|basis set|| 6-31G(d,p)
|-
||final energy|| -26.615324
|-
|RMS gradient|| 2.114e-06
|-
|point group|| D3H
|}

===Convergence Data===

====Item Table====
<pre>
Item Value Threshold Converged?
Maximum Force 0.000004 0.000015 YES
RMS Force 0.000003 0.000010 YES
Maximum Displacement 0.000017 0.000060 YES
RMS Displacement 0.000011 0.000040 YES
</pre>

====Low Frequencies====
<pre>
Low frequencies --- -11.6940 -11.6861 -6.5543 0.0007 0.0280 0.4289
Low frequencies --- 1162.9745 1213.1390 1213.1392
</pre>
====Optimised BH3 Log File====
[[Media:BH3_OPT.LOG]]

===Important Geometric Parameters===
r(B-H)=1.19Â 
θ (H-B-H)= 120°

===Optimised BH3 Molecule===
[[File:BH3_Optimised_Snapshot.PNG|150px]]

===Jmol Rotatable Molecule===
<jmol><jmolApplet>
<title>Optimised BH3 Molecule</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>BH3_OPT.LOG</uploadedFileContents>
</jmolApplet></jmol>

===Infrared Info===
{| class="wikitable"
|Mode|| 1|| 2|| 3|| 4|| 5|| 6
|-
|Wavenumber(cm-1)|| 1163|| 1213|| 1213|| 2583|| 2716|| 2716
|-
|Symmetry|| A2|| E|| E|| A1|| E|| E
|-
|Intensity (arbitrary units)|| 93|| 14|| 14|| 0|| 126|| 126
|}

====Infrared Spectrum====
[[File:BH3_Optimised_IRspec.PNG|250px]]

==NH3BH3 Molecule==
{| class="wikitable"
|name of submitted log file|| NH3BH3 opt2.log
|-
|molecule||NH3BH3
|-
|method|| RB3LYP
|-
|basis set|| 6-31G(d,p)
|-
||final energy|| -83.224689
|-
|RMS gradient|| 1.162e-06
|-
|point group|| C3V
|}

===Convergence Data===
<pre>
Item Value Threshold Converged?
Maximum Force 0.000002 0.000015 YES
RMS Force 0.000001 0.000010 YES
Maximum Displacement 0.000017 0.000060 YES
RMS Displacement 0.000008 0.000040 YES
</pre>

====Low Frequencies====
<pre>
Low frequencies --- -5.4185 -0.3223 -0.0475 0.0010 1.1367 1.2199
Low frequencies --- 263.2927 632.9711 638.4651
</pre>

===Important Geometric Parameters===
r(B-N)=1.67Â 
r(B-H)=1.21Â 
r(N-H)=1.02Â 
θ (H-B-H)= 114°
θ (H-N-H)= 108°

===Optimised NH3BH3===
[[File:NH3BH3_optimised_snapshot.PNG|150px]]

===Jmol Rotatable Molecule===
<jmol><jmolApplet>
<title>Optimised NH3BH3 Molecule</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>NH3BH3_OPT2.LOG</uploadedFileContents>
</jmolApplet></jmol>

===NH3BH3 Log File===
[[Media:NH3BH3_OPT2.LOG]]

===Energies===
E(NH3)= -26.615324 au
E(BH3)= -56.557769 au
E(NH3BH3)= -83.224689 au

====Association Energy of NH3BH3====
E= -0.051596 au
E= -136 kJ/mol

== Lab marking ==
You have a good working wiki. It would be good if you present your work more neatly and clearly. Overall, a good attempt. If you have any specific question, do email Prof. Hunt

== NH3 molecule ==
===Calculation Data===
{| class="wikitable"
|name of submitted log file|| JSDB_NH3OPT-POP.log
|-
|molecule||NH3
|-
|method|| RB3LYP
|-
|basis set|| 6-31G(d,p)
|-
||final energy|| -56.557769
|-
|RMS gradient|| 1.53e-07
|-
|point group|| C3v
|}

===Convergence Data===

====Item Table====
<pre>
Item Value Threshold Converged?
Maximum Force 0.000000 0.000015 YES
RMS Force 0.000000 0.000010 YES
Maximum Displacement 0.000003 0.000060 YES
RMS Displacement 0.000001 0.000040 YES
</pre>

====Low Frequencies====
<pre>
Low frequencies --- -5.6864 -3.6131 -3.6124 0.0017 0.0048 0.0162
Low frequencies --- 1089.3674 1693.9284 1693.9284
</pre>

====Optimised NH3 Log File====
[[Media:JSDB NH3OPT-POP.LOG]]

===Optimised NH3 Molecule===
[[File:birdjo_nh3_optf.png|250px]]

===Optimised NH3 Molecule Rotatable Jmol===
<jmol><jmolApplet>
<title></title>
<color>black</color>
<size>200</size>
<uploadedFileContents>JSDB_NH3OPT-POP.LOG</uploadedFileContents>
</jmolApplet></jmol>

===Important Geometric Parameters===
r(N-H)=1.02Â 
θ (H-N-H)= 106°

===Infrared Information===

{| class="wikitable"
|Mode|| 1|| 2|| 3|| 4|| 5|| 6
|-
|Wavenumber(cm-1)|| 1089|| 1694|| 1694|| 3461|| 3590|| 3590
|-
|Symmetry|| A1|| E|| E|| A1|| E|| E
|-
|Intensity (arbitrary units)|| 145|| 14|| 14|| 1|| 0|| 0
|}

[[File:IR_spec_nh3.PNG]]

===Charge Distribution Data===
[[File:birdjo nh3 charge.PNG|350px]]

[[File:Birdjo_nh3_chargegrid.PNG]]

{| class="wikitable"
|Atom|| N|| H
|-
|Charge|| -1.13|| 0.38
|}

==Cis N2F2 molecule==
===Calculation Data===
{| class="wikitable"
|name of submitted log file|| birdjo_n2f2opt_pop.log
|-
|molecule||N2F2
|-
|method|| RB3LYP
|-
|basis set|| 6-31G(d,p)
|-
||final energy|| -309.01241
|-
|RMS gradient|| 3.17e-07
|-
|point group|| C2V
|}

===Convergence Data===
====Item Table====
<pre>
Item Value Threshold Converged?
Maximum Force 0.000001 0.000015 YES
RMS Force 0.000000 0.000010 YES
Maximum Displacement 0.000001 0.000060 YES
RMS Displacement 0.000001 0.000040 YES
</pre>

====Low Frequencies====

<pre>
Low frequencies --- 0.0016 0.0018 0.0018 3.2233 4.3533 5.0998
Low frequencies --- 347.8772 561.2472 771.6105
</pre>

====Optimised N2F2 Log File====
[[Media:BIRDJO_N2F2OPT_POP.LOG]]

===Optimised N2F2 Molecule===
[[File:Birdjo n2f2opt.PNG|250px]]

Why are there no bonds?

The reason there appears to be no bonds present is because Gaussview only represents bonds within a certain distance parameter. So the N-F bonds are in fact present; they are just not represented on the programme as they are outside this parameter.

===Optimised N2F2 Molecule===
<jmol><jmolApplet>
<title></title>
<color>black</color>
<size>200</size>
<uploadedFileContents>BIRDJO_N2F2OPT_POP.LOG</uploadedFileContents>
</jmolApplet></jmol>

===Important Geometric Parameters===
r(N-F)=1.22Â 
r(N-F)=1.39Â 
θ (F-N-N)=114° 
θ (F-N-N-F)=0°

===Infrared Information===
<pre>
Low frequencies --- 0.0016 0.0018 0.0018 3.2233 4.3533 5.0998
Low frequencies --- 347.8772 561.2472 771.6105
</pre>

{| class="wikitable"
|Mode|| 1|| 2|| 3|| 4|| 5|| 6
|-
|Wavenumber(cm-1)|| 348|| 561|| 772|| 949|| 987|| 1637
|-
|Symmetry|| A1|| A2|| B2|| A1|| B2|| A1
|-
|Intensity (arbitrary units)|| 1|| 0|| 75|| 75|| 81|| 21
|}

[[File:IR_spec_n2f2.PNG]]

Based on the 3N-6 rule we would expect to see 6 vibrational modes, so why do we only see 4 on the IR spectrum?
Because mode 1 at 348cm-1 and mode 2 at 561cm-1 have essentially no absorption value so they are not present on the spectrum.

Which vibration is the asymmetric N-F stretch?
The asymmetric N-F stretch is at 949cm-1.

What is the nature of the highest energy vibration?
It is a symmetric stretch between the two N atoms.

===Charge Distribution Data===
[[File:N2f2_chargedist.PNG]]

[[File:Birdjo_n2f2_chargegrid.PNG]]

{| class="wikitable"
|Atom|| N|| F
|-
|Charge|| 0.22|| -0.22
|}

===Molecular Orbital Data===

Which MOs are the core MOs?

MOs 1 and 2 are the core S orbitals for the Fluorine atoms
MOs 3 and 4 are the core S orbitals for the Nitrogen atoms

===MO9 Image:===
[[File:Birdjo_n2f2_mo9.PNG]]

===LCAO Diagram of MO9===
[[File:MO9_LCAO.JPG|250px]]

File:JSDB 1-methyl-imidazolium chloride A Rigid scan graph.PNG

2026-05-28T03:31:37Z

Birdjo:

Birdjo

2026-05-28T03:31:13Z

Birdjo:

==Scan Data==
===Tabulated Data===
{| class="wikitable"
|Ion|| H-Cl distance (Å)|| C-H distance (Å)|| N-H distance (Å)|| Total Energy (AU)|| Ion Energy (AU)|| Cl- Energy (AU)|| ΔE (AU)|| ΔE (kj/mol)
|-
|A||1.719|| ||1.178|| -722.687898|| -264.455119|| -458.057087|| -0.175692|| -461
|-
|B|| 2.135|| 1.104|| || -722.666200|| -264.455119|| -458.057087|| -0.153994|| -404
|-
|C|| 2.030|| 1.118|| || -761.779525|| -303.559223|| -458.057087||-0.163215|| -429
|}

[[File:JSDB_Trimethcl.png|250px]]
[[File:JSDB_1meimidclA.png|250px]]
[[File:JSDB_Comparison_Graph.png|250px]]
[[File:Scan_of_Trimethylammonium_chloride_graph.PNG|250px]]
==1-Methylammonium Chloride==
===1-Methyl-Imidazolium A===
====Calculation Data====
{| class="wikitable"
|name of submitted log file|| JSDB_1-METHYL-IMIDAZOLIUM_A_OPT_CHARGED.LOG
|-
|molecule||1-methyl-imidazolium A
|-
|method|| RB3LYP
|-
|basis set|| 3-21G
|-
||final energy|| -264.455119
|-
|RMS gradient|| 8.695e-06
|-
|point group|| C1
|}

====Convergence Data====
<pre>
Item Value Threshold Converged?
Maximum Force 0.000019 0.000450 YES
RMS Force 0.000006 0.000300 YES
Maximum Displacement 0.000444 0.001800 YES
RMS Displacement 0.000123 0.001200 YES
</pre>

<pre>
Low frequencies --- -0.0008 -0.0005 -0.0004 1.4143 2.7351 5.5935
Low frequencies --- 80.6776 248.1401 352.9172
</pre>
====Log File====
[[File:JSDB_1-METHYL-IMIDAZOLIUM_A_OPT_CHARGED.LOG]]

===Chloride Ion===

====Calculation Data====
{| class="wikitable"
|name of submitted log file|| JSDB_CHLORINE_OPT.LOG
|-
|molecule||Cl-
|-
|method|| RB3LYP
|-
|basis set|| 3-21G
|-
||final energy|| -458.057087
|-
|RMS gradient|| 0
|-
|point group|| C1
|}

====Convergence Data====
<pre>
Item Value Threshold Converged?
Maximum Force 0.000000 0.000450 YES
RMS Force 0.000000 0.000300 YES
Maximum Displacement 0.000000 0.001800 YES
RMS Displacement 0.000000 0.001200 YES
</pre>

<pre>
Low frequencies --- -0.0066 -0.0066 -0.0066
</pre>

====Log File====
[[File:JSDB_CHLORINE_OPT.LOG]]

===1-Methyl-Imidazolium Chloride A===

====Calculation Data====
{| class="wikitable"
|name of submitted log file|| JSDB_1-METHYL-IMIDAZOLIUM_CHLORIDE_A_OPT.LOG
|-
|molecule||1-methyl-imidazolium chloride A
|-
|method|| RB3LYP
|-
|basis set|| 3-21G
|-
||final energy|| -722.687898
|-
|RMS gradient|| 1.6519e-05
|-
|point group|| C1
|}

====Convergence Data====
<pre>
Item Value Threshold Converged?
Maximum Force 0.000030 0.000450 YES
RMS Force 0.000009 0.000300 YES
Maximum Displacement 0.000713 0.001800 YES
RMS Displacement 0.000190 0.001200 YES
</pre>

<pre>
Low frequencies --- -5.1515 -2.5544 -0.0030 -0.0030 -0.0020 3.3027
Low frequencies --- 36.1863 63.7820 80.3632
</pre>

====Log File====
[[File:JSDB_1-METHYL-IMIDAZOLIUM_CHLORIDE_A_OPT.LOG]]

===1-Methyl-Imidazolium Chloride B===

====Calculation Data====
{| class="wikitable"
|name of submitted log file|| 1-METHYL-IMIDAZOLIUM_CHLORIDE_B_OPT2.LOG
|-
|molecule||1-methyl-imidazolium chloride B
|-
|method|| RB3LYP
|-
|basis set|| 3-21G
|-
||final energy|| -722.666200
|-
|RMS gradient|| 1.3228e-05
|-
|point group|| C1
|}

====Convergence Data====
<pre>
Item Value Threshold Converged?
Maximum Force 0.000031 0.000450 YES
RMS Force 0.000009 0.000300 YES
Maximum Displacement 0.003701 0.001800 NO
RMS Displacement 0.000761 0.001200 YES
</pre>

<pre>
Low frequencies --- -5.7636 -2.4971 -0.0015 0.0018 0.0032 2.4184
Low frequencies --- 45.4467 162.1595 198.7225
</pre>

====Log File====
[[File:1-METHYL-IMIDAZOLIUM_CHLORIDE_B_OPT2.LOG]]

===1,3-Dimethyl-Imidazolium===

====Calculation Data====
{| class="wikitable"
|name of submitted log file|| JSDB_1,3-DIMETHYL-IMIDAZOLIUM_C_OPTIMISATION2.LOG
|-
|molecule||1,3-Dimethyl-Imidazolium
|-
|method|| RB3LYP
|-
|basis set|| 3-21G
|-
||final energy|| -303.559223
|-
|RMS gradient|| 9.197e-06
|-
|point group|| C1
|}

====Convergence Data====
<pre>
Item Value Threshold Converged?
Maximum Force 0.000034 0.000450 YES
RMS Force 0.000005 0.000300 YES
Maximum Displacement 0.009909 0.001800 NO
RMS Displacement 0.002322 0.001200 NO
</pre>

<pre>
Low frequencies --- -0.0005 -0.0001 0.0003 0.4283 2.6233 4.4264
Low frequencies --- 71.9601 73.9046 193.3269
</pre>
====Log File=====
[[File:JSDB_1,3-DIMETHYL-IMIDAZOLIUM_C_OPTIMISATION2.LOG]]

===1,3-Dimethyl-Imidazolium Chloride===

====Calculation Data====
{| class="wikitable"
|name of submitted log file|| JSDB_1-METHYL-IMIDAZOLIUM_CHLORIDE_C_OPT.LOG
|-
|molecule||1,3-Dimethyl-Imidazolium
|-
|method|| RB3LYP
|-
|basis set|| 3-21G
|-
||final energy|| -761.779525
|-
|RMS gradient|| 2.2055e-05
|-
|point group|| C1
|}
====Convergence Data====
<pre>
Item Value Threshold Converged?
Maximum Force 0.000046 0.000450 YES
RMS Force 0.000013 0.000300 YES
Maximum Displacement 0.001828 0.001800 NO
RMS Displacement 0.000422 0.001200 YES
</pre>

<pre>
Low frequencies --- -3.6667 -2.4799 -0.0026 -0.0024 0.0003 3.4255
Low frequencies --- 52.1960 102.5543 107.1904
</pre>

====Log File====
[[File:JSDB_1-METHYL-IMIDAZOLIUM_CHLORIDE_C_OPT.LOG]]

==Trimethylammonium Chloride==
===Calculation Data===
{| class="wikitable"
|name of submitted log file|| BH3 Opt.log
|-
|molecule||C3H10NCl
|-
|method|| RB3LYP
|-
|basis set|| 3-21G
|-
||final energy|| -632.16208
|-
|RMS gradient|| 6.133e-06
|-
|point group|| C1
|}
===Convergence Data===

====Item Table====
<pre>
Item Value Threshold Converged?
Maximum Force 0.000017 0.000450 YES
RMS Force 0.000007 0.000300 YES
Maximum Displacement 0.002004 0.001800 NO
RMS Displacement 0.000651 0.001200 YES
</pre>

====Low Frequencies====
<pre>
Low frequencies --- -5.4821 -2.3017 -0.0033 -0.0020 0.0020 7.2673
Low frequencies --- 55.7661 56.4186 189.8351
</pre>

===Optimised C3H10NCl LOG file===
[[File:TRIMETHYLAMMONIUM_CHLORIDE_OPT.LOG]]

===Optimised C3H10NCl Molecule===
[[File:Trimethylammonium_chloride_snapshot.PNG|250px]]

===Jmol Rotatable Molecule===
<jmol><jmolApplet>
<title>Optimised C3H10NCl Molecule</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>TRIMETHYLAMMONIUM_CHLORIDE_OPT.LOG</uploadedFileContents>
</jmolApplet></jmol>

==BH3 Molecule==
===Calculation Data===
{| class="wikitable"
|name of submitted log file|| BH3 Opt.log
|-
|molecule||BH3
|-
|method|| RB3LYP
|-
|basis set|| 6-31G(d,p)
|-
||final energy|| -26.615324
|-
|RMS gradient|| 2.114e-06
|-
|point group|| D3H
|}

===Convergence Data===

====Item Table====
<pre>
Item Value Threshold Converged?
Maximum Force 0.000004 0.000015 YES
RMS Force 0.000003 0.000010 YES
Maximum Displacement 0.000017 0.000060 YES
RMS Displacement 0.000011 0.000040 YES
</pre>

====Low Frequencies====
<pre>
Low frequencies --- -11.6940 -11.6861 -6.5543 0.0007 0.0280 0.4289
Low frequencies --- 1162.9745 1213.1390 1213.1392
</pre>
====Optimised BH3 Log File====
[[Media:BH3_OPT.LOG]]

===Important Geometric Parameters===
r(B-H)=1.19Â 
θ (H-B-H)= 120°

===Optimised BH3 Molecule===
[[File:BH3_Optimised_Snapshot.PNG|150px]]

===Jmol Rotatable Molecule===
<jmol><jmolApplet>
<title>Optimised BH3 Molecule</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>BH3_OPT.LOG</uploadedFileContents>
</jmolApplet></jmol>

===Infrared Info===
{| class="wikitable"
|Mode|| 1|| 2|| 3|| 4|| 5|| 6
|-
|Wavenumber(cm-1)|| 1163|| 1213|| 1213|| 2583|| 2716|| 2716
|-
|Symmetry|| A2|| E|| E|| A1|| E|| E
|-
|Intensity (arbitrary units)|| 93|| 14|| 14|| 0|| 126|| 126
|}

====Infrared Spectrum====
[[File:BH3_Optimised_IRspec.PNG|250px]]

==NH3BH3 Molecule==
{| class="wikitable"
|name of submitted log file|| NH3BH3 opt2.log
|-
|molecule||NH3BH3
|-
|method|| RB3LYP
|-
|basis set|| 6-31G(d,p)
|-
||final energy|| -83.224689
|-
|RMS gradient|| 1.162e-06
|-
|point group|| C3V
|}

===Convergence Data===
<pre>
Item Value Threshold Converged?
Maximum Force 0.000002 0.000015 YES
RMS Force 0.000001 0.000010 YES
Maximum Displacement 0.000017 0.000060 YES
RMS Displacement 0.000008 0.000040 YES
</pre>

====Low Frequencies====
<pre>
Low frequencies --- -5.4185 -0.3223 -0.0475 0.0010 1.1367 1.2199
Low frequencies --- 263.2927 632.9711 638.4651
</pre>

===Important Geometric Parameters===
r(B-N)=1.67Â 
r(B-H)=1.21Â 
r(N-H)=1.02Â 
θ (H-B-H)= 114°
θ (H-N-H)= 108°

===Optimised NH3BH3===
[[File:NH3BH3_optimised_snapshot.PNG|150px]]

===Jmol Rotatable Molecule===
<jmol><jmolApplet>
<title>Optimised NH3BH3 Molecule</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>NH3BH3_OPT2.LOG</uploadedFileContents>
</jmolApplet></jmol>

===NH3BH3 Log File===
[[Media:NH3BH3_OPT2.LOG]]

===Energies===
E(NH3)= -26.615324 au
E(BH3)= -56.557769 au
E(NH3BH3)= -83.224689 au

====Association Energy of NH3BH3====
E= -0.051596 au
E= -136 kJ/mol

== Lab marking ==
You have a good working wiki. It would be good if you present your work more neatly and clearly. Overall, a good attempt. If you have any specific question, do email Prof. Hunt

== NH3 molecule ==
===Calculation Data===
{| class="wikitable"
|name of submitted log file|| JSDB_NH3OPT-POP.log
|-
|molecule||NH3
|-
|method|| RB3LYP
|-
|basis set|| 6-31G(d,p)
|-
||final energy|| -56.557769
|-
|RMS gradient|| 1.53e-07
|-
|point group|| C3v
|}

===Convergence Data===

====Item Table====
<pre>
Item Value Threshold Converged?
Maximum Force 0.000000 0.000015 YES
RMS Force 0.000000 0.000010 YES
Maximum Displacement 0.000003 0.000060 YES
RMS Displacement 0.000001 0.000040 YES
</pre>

====Low Frequencies====
<pre>
Low frequencies --- -5.6864 -3.6131 -3.6124 0.0017 0.0048 0.0162
Low frequencies --- 1089.3674 1693.9284 1693.9284
</pre>

====Optimised NH3 Log File====
[[Media:JSDB NH3OPT-POP.LOG]]

===Optimised NH3 Molecule===
[[File:birdjo_nh3_optf.png|250px]]

===Optimised NH3 Molecule Rotatable Jmol===
<jmol><jmolApplet>
<title></title>
<color>black</color>
<size>200</size>
<uploadedFileContents>JSDB_NH3OPT-POP.LOG</uploadedFileContents>
</jmolApplet></jmol>

===Important Geometric Parameters===
r(N-H)=1.02Â 
θ (H-N-H)= 106°

===Infrared Information===

{| class="wikitable"
|Mode|| 1|| 2|| 3|| 4|| 5|| 6
|-
|Wavenumber(cm-1)|| 1089|| 1694|| 1694|| 3461|| 3590|| 3590
|-
|Symmetry|| A1|| E|| E|| A1|| E|| E
|-
|Intensity (arbitrary units)|| 145|| 14|| 14|| 1|| 0|| 0
|}

[[File:IR_spec_nh3.PNG]]

===Charge Distribution Data===
[[File:birdjo nh3 charge.PNG|350px]]

[[File:Birdjo_nh3_chargegrid.PNG]]

{| class="wikitable"
|Atom|| N|| H
|-
|Charge|| -1.13|| 0.38
|}

==Cis N2F2 molecule==
===Calculation Data===
{| class="wikitable"
|name of submitted log file|| birdjo_n2f2opt_pop.log
|-
|molecule||N2F2
|-
|method|| RB3LYP
|-
|basis set|| 6-31G(d,p)
|-
||final energy|| -309.01241
|-
|RMS gradient|| 3.17e-07
|-
|point group|| C2V
|}

===Convergence Data===
====Item Table====
<pre>
Item Value Threshold Converged?
Maximum Force 0.000001 0.000015 YES
RMS Force 0.000000 0.000010 YES
Maximum Displacement 0.000001 0.000060 YES
RMS Displacement 0.000001 0.000040 YES
</pre>

====Low Frequencies====

<pre>
Low frequencies --- 0.0016 0.0018 0.0018 3.2233 4.3533 5.0998
Low frequencies --- 347.8772 561.2472 771.6105
</pre>

====Optimised N2F2 Log File====
[[Media:BIRDJO_N2F2OPT_POP.LOG]]

===Optimised N2F2 Molecule===
[[File:Birdjo n2f2opt.PNG|250px]]

Why are there no bonds?

The reason there appears to be no bonds present is because Gaussview only represents bonds within a certain distance parameter. So the N-F bonds are in fact present; they are just not represented on the programme as they are outside this parameter.

===Optimised N2F2 Molecule===
<jmol><jmolApplet>
<title></title>
<color>black</color>
<size>200</size>
<uploadedFileContents>BIRDJO_N2F2OPT_POP.LOG</uploadedFileContents>
</jmolApplet></jmol>

===Important Geometric Parameters===
r(N-F)=1.22Â 
r(N-F)=1.39Â 
θ (F-N-N)=114° 
θ (F-N-N-F)=0°

===Infrared Information===
<pre>
Low frequencies --- 0.0016 0.0018 0.0018 3.2233 4.3533 5.0998
Low frequencies --- 347.8772 561.2472 771.6105
</pre>

{| class="wikitable"
|Mode|| 1|| 2|| 3|| 4|| 5|| 6
|-
|Wavenumber(cm-1)|| 348|| 561|| 772|| 949|| 987|| 1637
|-
|Symmetry|| A1|| A2|| B2|| A1|| B2|| A1
|-
|Intensity (arbitrary units)|| 1|| 0|| 75|| 75|| 81|| 21
|}

[[File:IR_spec_n2f2.PNG]]

Based on the 3N-6 rule we would expect to see 6 vibrational modes, so why do we only see 4 on the IR spectrum?
Because mode 1 at 348cm-1 and mode 2 at 561cm-1 have essentially no absorption value so they are not present on the spectrum.

Which vibration is the asymmetric N-F stretch?
The asymmetric N-F stretch is at 949cm-1.

What is the nature of the highest energy vibration?
It is a symmetric stretch between the two N atoms.

===Charge Distribution Data===
[[File:N2f2_chargedist.PNG]]

[[File:Birdjo_n2f2_chargegrid.PNG]]

{| class="wikitable"
|Atom|| N|| F
|-
|Charge|| 0.22|| -0.22
|}

===Molecular Orbital Data===

Which MOs are the core MOs?

MOs 1 and 2 are the core S orbitals for the Fluorine atoms
MOs 3 and 4 are the core S orbitals for the Nitrogen atoms

===MO9 Image:===
[[File:Birdjo_n2f2_mo9.PNG]]

===LCAO Diagram of MO9===
[[File:MO9_LCAO.JPG|250px]]

2026-05-28T03:15:41Z

Birdjo:

Birdjo

2026-05-28T03:15:28Z

Birdjo:

==Scan Data==
[[File:JSDB_Trimethcl.png|250px]]
[[File:JSDB_1meimidclA.png|250px]]

==1-Methylammonium Chloride==
===1-Methyl-Imidazolium A===
====Calculation Data====
{| class="wikitable"
|name of submitted log file|| JSDB_1-METHYL-IMIDAZOLIUM_A_OPT_CHARGED.LOG
|-
|molecule||1-methyl-imidazolium A
|-
|method|| RB3LYP
|-
|basis set|| 3-21G
|-
||final energy|| -264.455119
|-
|RMS gradient|| 8.695e-06
|-
|point group|| C1
|}

====Convergence Data====
<pre>
Item Value Threshold Converged?
Maximum Force 0.000019 0.000450 YES
RMS Force 0.000006 0.000300 YES
Maximum Displacement 0.000444 0.001800 YES
RMS Displacement 0.000123 0.001200 YES
</pre>

<pre>
Low frequencies --- -0.0008 -0.0005 -0.0004 1.4143 2.7351 5.5935
Low frequencies --- 80.6776 248.1401 352.9172
</pre>
====Log File====
[[File:JSDB_1-METHYL-IMIDAZOLIUM_A_OPT_CHARGED.LOG]]

===Chloride Ion===

====Calculation Data====
{| class="wikitable"
|name of submitted log file|| JSDB_CHLORINE_OPT.LOG
|-
|molecule||Cl-
|-
|method|| RB3LYP
|-
|basis set|| 3-21G
|-
||final energy|| -458.057087
|-
|RMS gradient|| 0
|-
|point group|| C1
|}

====Convergence Data====
<pre>
Item Value Threshold Converged?
Maximum Force 0.000000 0.000450 YES
RMS Force 0.000000 0.000300 YES
Maximum Displacement 0.000000 0.001800 YES
RMS Displacement 0.000000 0.001200 YES
</pre>

<pre>
Low frequencies --- -0.0066 -0.0066 -0.0066
</pre>

====Log File====
[[File:JSDB_CHLORINE_OPT.LOG]]

===1-Methyl-Imidazolium Chloride A===

====Calculation Data====
{| class="wikitable"
|name of submitted log file|| JSDB_1-METHYL-IMIDAZOLIUM_CHLORIDE_A_OPT.LOG
|-
|molecule||1-methyl-imidazolium chloride A
|-
|method|| RB3LYP
|-
|basis set|| 3-21G
|-
||final energy|| -722.687898
|-
|RMS gradient|| 1.6519e-05
|-
|point group|| C1
|}

====Convergence Data====
<pre>
Item Value Threshold Converged?
Maximum Force 0.000030 0.000450 YES
RMS Force 0.000009 0.000300 YES
Maximum Displacement 0.000713 0.001800 YES
RMS Displacement 0.000190 0.001200 YES
</pre>

<pre>
Low frequencies --- -5.1515 -2.5544 -0.0030 -0.0030 -0.0020 3.3027
Low frequencies --- 36.1863 63.7820 80.3632
</pre>

====Log File====
[[File:JSDB_1-METHYL-IMIDAZOLIUM_CHLORIDE_A_OPT.LOG]]

===1-Methyl-Imidazolium Chloride B===

====Calculation Data====
{| class="wikitable"
|name of submitted log file|| 1-METHYL-IMIDAZOLIUM_CHLORIDE_B_OPT2.LOG
|-
|molecule||1-methyl-imidazolium chloride B
|-
|method|| RB3LYP
|-
|basis set|| 3-21G
|-
||final energy|| -722.666200
|-
|RMS gradient|| 1.3228e-05
|-
|point group|| C1
|}

====Convergence Data====
<pre>
Item Value Threshold Converged?
Maximum Force 0.000031 0.000450 YES
RMS Force 0.000009 0.000300 YES
Maximum Displacement 0.003701 0.001800 NO
RMS Displacement 0.000761 0.001200 YES
</pre>

<pre>
Low frequencies --- -5.7636 -2.4971 -0.0015 0.0018 0.0032 2.4184
Low frequencies --- 45.4467 162.1595 198.7225
</pre>

====Log File====
[[File:1-METHYL-IMIDAZOLIUM_CHLORIDE_B_OPT2.LOG]]

===1,3-Dimethyl-Imidazolium===

====Calculation Data====
{| class="wikitable"
|name of submitted log file|| JSDB_1,3-DIMETHYL-IMIDAZOLIUM_C_OPTIMISATION2.LOG
|-
|molecule||1,3-Dimethyl-Imidazolium
|-
|method|| RB3LYP
|-
|basis set|| 3-21G
|-
||final energy|| -303.559223
|-
|RMS gradient|| 9.197e-06
|-
|point group|| C1
|}

====Convergence Data====
<pre>
Item Value Threshold Converged?
Maximum Force 0.000034 0.000450 YES
RMS Force 0.000005 0.000300 YES
Maximum Displacement 0.009909 0.001800 NO
RMS Displacement 0.002322 0.001200 NO
</pre>

<pre>
Low frequencies --- -0.0005 -0.0001 0.0003 0.4283 2.6233 4.4264
Low frequencies --- 71.9601 73.9046 193.3269
</pre>
====Log File=====
[[File:JSDB_1,3-DIMETHYL-IMIDAZOLIUM_C_OPTIMISATION2.LOG]]

===1,3-Dimethyl-Imidazolium Chloride===

====Calculation Data====
{| class="wikitable"
|name of submitted log file|| JSDB_1-METHYL-IMIDAZOLIUM_CHLORIDE_C_OPT.LOG
|-
|molecule||1,3-Dimethyl-Imidazolium
|-
|method|| RB3LYP
|-
|basis set|| 3-21G
|-
||final energy|| -761.779525
|-
|RMS gradient|| 2.2055e-05
|-
|point group|| C1
|}
====Convergence Data====
<pre>
Item Value Threshold Converged?
Maximum Force 0.000046 0.000450 YES
RMS Force 0.000013 0.000300 YES
Maximum Displacement 0.001828 0.001800 NO
RMS Displacement 0.000422 0.001200 YES
</pre>

<pre>
Low frequencies --- -3.6667 -2.4799 -0.0026 -0.0024 0.0003 3.4255
Low frequencies --- 52.1960 102.5543 107.1904
</pre>

====Log File====
[[File:JSDB_1-METHYL-IMIDAZOLIUM_CHLORIDE_C_OPT.LOG]]

==Trimethylammonium Chloride==
===Calculation Data===
{| class="wikitable"
|name of submitted log file|| BH3 Opt.log
|-
|molecule||C3H10NCl
|-
|method|| RB3LYP
|-
|basis set|| 3-21G
|-
||final energy|| -632.16208
|-
|RMS gradient|| 6.133e-06
|-
|point group|| C1
|}
===Convergence Data===

====Item Table====
<pre>
Item Value Threshold Converged?
Maximum Force 0.000017 0.000450 YES
RMS Force 0.000007 0.000300 YES
Maximum Displacement 0.002004 0.001800 NO
RMS Displacement 0.000651 0.001200 YES
</pre>

====Low Frequencies====
<pre>
Low frequencies --- -5.4821 -2.3017 -0.0033 -0.0020 0.0020 7.2673
Low frequencies --- 55.7661 56.4186 189.8351
</pre>

===Optimised C3H10NCl LOG file===
[[File:TRIMETHYLAMMONIUM_CHLORIDE_OPT.LOG]]

===Optimised C3H10NCl Molecule===
[[File:Trimethylammonium_chloride_snapshot.PNG|250px]]

===Jmol Rotatable Molecule===
<jmol><jmolApplet>
<title>Optimised C3H10NCl Molecule</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>TRIMETHYLAMMONIUM_CHLORIDE_OPT.LOG</uploadedFileContents>
</jmolApplet></jmol>

==BH3 Molecule==
===Calculation Data===
{| class="wikitable"
|name of submitted log file|| BH3 Opt.log
|-
|molecule||BH3
|-
|method|| RB3LYP
|-
|basis set|| 6-31G(d,p)
|-
||final energy|| -26.615324
|-
|RMS gradient|| 2.114e-06
|-
|point group|| D3H
|}

===Convergence Data===

====Item Table====
<pre>
Item Value Threshold Converged?
Maximum Force 0.000004 0.000015 YES
RMS Force 0.000003 0.000010 YES
Maximum Displacement 0.000017 0.000060 YES
RMS Displacement 0.000011 0.000040 YES
</pre>

====Low Frequencies====
<pre>
Low frequencies --- -11.6940 -11.6861 -6.5543 0.0007 0.0280 0.4289
Low frequencies --- 1162.9745 1213.1390 1213.1392
</pre>
====Optimised BH3 Log File====
[[Media:BH3_OPT.LOG]]

===Important Geometric Parameters===
r(B-H)=1.19Â 
θ (H-B-H)= 120°

===Optimised BH3 Molecule===
[[File:BH3_Optimised_Snapshot.PNG|150px]]

===Jmol Rotatable Molecule===
<jmol><jmolApplet>
<title>Optimised BH3 Molecule</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>BH3_OPT.LOG</uploadedFileContents>
</jmolApplet></jmol>

===Infrared Info===
{| class="wikitable"
|Mode|| 1|| 2|| 3|| 4|| 5|| 6
|-
|Wavenumber(cm-1)|| 1163|| 1213|| 1213|| 2583|| 2716|| 2716
|-
|Symmetry|| A2|| E|| E|| A1|| E|| E
|-
|Intensity (arbitrary units)|| 93|| 14|| 14|| 0|| 126|| 126
|}

====Infrared Spectrum====
[[File:BH3_Optimised_IRspec.PNG|250px]]

==NH3BH3 Molecule==
{| class="wikitable"
|name of submitted log file|| NH3BH3 opt2.log
|-
|molecule||NH3BH3
|-
|method|| RB3LYP
|-
|basis set|| 6-31G(d,p)
|-
||final energy|| -83.224689
|-
|RMS gradient|| 1.162e-06
|-
|point group|| C3V
|}

===Convergence Data===
<pre>
Item Value Threshold Converged?
Maximum Force 0.000002 0.000015 YES
RMS Force 0.000001 0.000010 YES
Maximum Displacement 0.000017 0.000060 YES
RMS Displacement 0.000008 0.000040 YES
</pre>

====Low Frequencies====
<pre>
Low frequencies --- -5.4185 -0.3223 -0.0475 0.0010 1.1367 1.2199
Low frequencies --- 263.2927 632.9711 638.4651
</pre>

===Important Geometric Parameters===
r(B-N)=1.67Â 
r(B-H)=1.21Â 
r(N-H)=1.02Â 
θ (H-B-H)= 114°
θ (H-N-H)= 108°

===Optimised NH3BH3===
[[File:NH3BH3_optimised_snapshot.PNG|150px]]

===Jmol Rotatable Molecule===
<jmol><jmolApplet>
<title>Optimised NH3BH3 Molecule</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>NH3BH3_OPT2.LOG</uploadedFileContents>
</jmolApplet></jmol>

===NH3BH3 Log File===
[[Media:NH3BH3_OPT2.LOG]]

===Energies===
E(NH3)= -26.615324 au
E(BH3)= -56.557769 au
E(NH3BH3)= -83.224689 au

====Association Energy of NH3BH3====
E= -0.051596 au
E= -136 kJ/mol

== Lab marking ==
You have a good working wiki. It would be good if you present your work more neatly and clearly. Overall, a good attempt. If you have any specific question, do email Prof. Hunt

== NH3 molecule ==
===Calculation Data===
{| class="wikitable"
|name of submitted log file|| JSDB_NH3OPT-POP.log
|-
|molecule||NH3
|-
|method|| RB3LYP
|-
|basis set|| 6-31G(d,p)
|-
||final energy|| -56.557769
|-
|RMS gradient|| 1.53e-07
|-
|point group|| C3v
|}

===Convergence Data===

====Item Table====
<pre>
Item Value Threshold Converged?
Maximum Force 0.000000 0.000015 YES
RMS Force 0.000000 0.000010 YES
Maximum Displacement 0.000003 0.000060 YES
RMS Displacement 0.000001 0.000040 YES
</pre>

====Low Frequencies====
<pre>
Low frequencies --- -5.6864 -3.6131 -3.6124 0.0017 0.0048 0.0162
Low frequencies --- 1089.3674 1693.9284 1693.9284
</pre>

====Optimised NH3 Log File====
[[Media:JSDB NH3OPT-POP.LOG]]

===Optimised NH3 Molecule===
[[File:birdjo_nh3_optf.png|250px]]

===Optimised NH3 Molecule Rotatable Jmol===
<jmol><jmolApplet>
<title></title>
<color>black</color>
<size>200</size>
<uploadedFileContents>JSDB_NH3OPT-POP.LOG</uploadedFileContents>
</jmolApplet></jmol>

===Important Geometric Parameters===
r(N-H)=1.02Â 
θ (H-N-H)= 106°

===Infrared Information===

{| class="wikitable"
|Mode|| 1|| 2|| 3|| 4|| 5|| 6
|-
|Wavenumber(cm-1)|| 1089|| 1694|| 1694|| 3461|| 3590|| 3590
|-
|Symmetry|| A1|| E|| E|| A1|| E|| E
|-
|Intensity (arbitrary units)|| 145|| 14|| 14|| 1|| 0|| 0
|}

[[File:IR_spec_nh3.PNG]]

===Charge Distribution Data===
[[File:birdjo nh3 charge.PNG|350px]]

[[File:Birdjo_nh3_chargegrid.PNG]]

{| class="wikitable"
|Atom|| N|| H
|-
|Charge|| -1.13|| 0.38
|}

==Cis N2F2 molecule==
===Calculation Data===
{| class="wikitable"
|name of submitted log file|| birdjo_n2f2opt_pop.log
|-
|molecule||N2F2
|-
|method|| RB3LYP
|-
|basis set|| 6-31G(d,p)
|-
||final energy|| -309.01241
|-
|RMS gradient|| 3.17e-07
|-
|point group|| C2V
|}

===Convergence Data===
====Item Table====
<pre>
Item Value Threshold Converged?
Maximum Force 0.000001 0.000015 YES
RMS Force 0.000000 0.000010 YES
Maximum Displacement 0.000001 0.000060 YES
RMS Displacement 0.000001 0.000040 YES
</pre>

====Low Frequencies====

<pre>
Low frequencies --- 0.0016 0.0018 0.0018 3.2233 4.3533 5.0998
Low frequencies --- 347.8772 561.2472 771.6105
</pre>

====Optimised N2F2 Log File====
[[Media:BIRDJO_N2F2OPT_POP.LOG]]

===Optimised N2F2 Molecule===
[[File:Birdjo n2f2opt.PNG|250px]]

Why are there no bonds?

The reason there appears to be no bonds present is because Gaussview only represents bonds within a certain distance parameter. So the N-F bonds are in fact present; they are just not represented on the programme as they are outside this parameter.

===Optimised N2F2 Molecule===
<jmol><jmolApplet>
<title></title>
<color>black</color>
<size>200</size>
<uploadedFileContents>BIRDJO_N2F2OPT_POP.LOG</uploadedFileContents>
</jmolApplet></jmol>

===Important Geometric Parameters===
r(N-F)=1.22Â 
r(N-F)=1.39Â 
θ (F-N-N)=114° 
θ (F-N-N-F)=0°

===Infrared Information===
<pre>
Low frequencies --- 0.0016 0.0018 0.0018 3.2233 4.3533 5.0998
Low frequencies --- 347.8772 561.2472 771.6105
</pre>

{| class="wikitable"
|Mode|| 1|| 2|| 3|| 4|| 5|| 6
|-
|Wavenumber(cm-1)|| 348|| 561|| 772|| 949|| 987|| 1637
|-
|Symmetry|| A1|| A2|| B2|| A1|| B2|| A1
|-
|Intensity (arbitrary units)|| 1|| 0|| 75|| 75|| 81|| 21
|}

[[File:IR_spec_n2f2.PNG]]

Based on the 3N-6 rule we would expect to see 6 vibrational modes, so why do we only see 4 on the IR spectrum?
Because mode 1 at 348cm-1 and mode 2 at 561cm-1 have essentially no absorption value so they are not present on the spectrum.

Which vibration is the asymmetric N-F stretch?
The asymmetric N-F stretch is at 949cm-1.

What is the nature of the highest energy vibration?
It is a symmetric stretch between the two N atoms.

===Charge Distribution Data===
[[File:N2f2_chargedist.PNG]]

[[File:Birdjo_n2f2_chargegrid.PNG]]

{| class="wikitable"
|Atom|| N|| F
|-
|Charge|| 0.22|| -0.22
|}

===Molecular Orbital Data===

Which MOs are the core MOs?

MOs 1 and 2 are the core S orbitals for the Fluorine atoms
MOs 3 and 4 are the core S orbitals for the Nitrogen atoms

===MO9 Image:===
[[File:Birdjo_n2f2_mo9.PNG]]

===LCAO Diagram of MO9===
[[File:MO9_LCAO.JPG|250px]]

File:JSDB 1meimidclA.png

2026-05-28T03:15:05Z

Birdjo:

Birdjo

2026-05-28T03:14:40Z

Birdjo:

==Scan Data==
[[File:JSDB_Trimethcl.png|250px]]

==1-Methylammonium Chloride==
===1-Methyl-Imidazolium A===
====Calculation Data====
{| class="wikitable"
|name of submitted log file|| JSDB_1-METHYL-IMIDAZOLIUM_A_OPT_CHARGED.LOG
|-
|molecule||1-methyl-imidazolium A
|-
|method|| RB3LYP
|-
|basis set|| 3-21G
|-
||final energy|| -264.455119
|-
|RMS gradient|| 8.695e-06
|-
|point group|| C1
|}

====Convergence Data====
<pre>
Item Value Threshold Converged?
Maximum Force 0.000019 0.000450 YES
RMS Force 0.000006 0.000300 YES
Maximum Displacement 0.000444 0.001800 YES
RMS Displacement 0.000123 0.001200 YES
</pre>

<pre>
Low frequencies --- -0.0008 -0.0005 -0.0004 1.4143 2.7351 5.5935
Low frequencies --- 80.6776 248.1401 352.9172
</pre>
====Log File====
[[File:JSDB_1-METHYL-IMIDAZOLIUM_A_OPT_CHARGED.LOG]]

===Chloride Ion===

====Calculation Data====
{| class="wikitable"
|name of submitted log file|| JSDB_CHLORINE_OPT.LOG
|-
|molecule||Cl-
|-
|method|| RB3LYP
|-
|basis set|| 3-21G
|-
||final energy|| -458.057087
|-
|RMS gradient|| 0
|-
|point group|| C1
|}

====Convergence Data====
<pre>
Item Value Threshold Converged?
Maximum Force 0.000000 0.000450 YES
RMS Force 0.000000 0.000300 YES
Maximum Displacement 0.000000 0.001800 YES
RMS Displacement 0.000000 0.001200 YES
</pre>

<pre>
Low frequencies --- -0.0066 -0.0066 -0.0066
</pre>

====Log File====
[[File:JSDB_CHLORINE_OPT.LOG]]

===1-Methyl-Imidazolium Chloride A===

====Calculation Data====
{| class="wikitable"
|name of submitted log file|| JSDB_1-METHYL-IMIDAZOLIUM_CHLORIDE_A_OPT.LOG
|-
|molecule||1-methyl-imidazolium chloride A
|-
|method|| RB3LYP
|-
|basis set|| 3-21G
|-
||final energy|| -722.687898
|-
|RMS gradient|| 1.6519e-05
|-
|point group|| C1
|}

====Convergence Data====
<pre>
Item Value Threshold Converged?
Maximum Force 0.000030 0.000450 YES
RMS Force 0.000009 0.000300 YES
Maximum Displacement 0.000713 0.001800 YES
RMS Displacement 0.000190 0.001200 YES
</pre>

<pre>
Low frequencies --- -5.1515 -2.5544 -0.0030 -0.0030 -0.0020 3.3027
Low frequencies --- 36.1863 63.7820 80.3632
</pre>

====Log File====
[[File:JSDB_1-METHYL-IMIDAZOLIUM_CHLORIDE_A_OPT.LOG]]

===1-Methyl-Imidazolium Chloride B===

====Calculation Data====
{| class="wikitable"
|name of submitted log file|| 1-METHYL-IMIDAZOLIUM_CHLORIDE_B_OPT2.LOG
|-
|molecule||1-methyl-imidazolium chloride B
|-
|method|| RB3LYP
|-
|basis set|| 3-21G
|-
||final energy|| -722.666200
|-
|RMS gradient|| 1.3228e-05
|-
|point group|| C1
|}

====Convergence Data====
<pre>
Item Value Threshold Converged?
Maximum Force 0.000031 0.000450 YES
RMS Force 0.000009 0.000300 YES
Maximum Displacement 0.003701 0.001800 NO
RMS Displacement 0.000761 0.001200 YES
</pre>

<pre>
Low frequencies --- -5.7636 -2.4971 -0.0015 0.0018 0.0032 2.4184
Low frequencies --- 45.4467 162.1595 198.7225
</pre>

====Log File====
[[File:1-METHYL-IMIDAZOLIUM_CHLORIDE_B_OPT2.LOG]]

===1,3-Dimethyl-Imidazolium===

====Calculation Data====
{| class="wikitable"
|name of submitted log file|| JSDB_1,3-DIMETHYL-IMIDAZOLIUM_C_OPTIMISATION2.LOG
|-
|molecule||1,3-Dimethyl-Imidazolium
|-
|method|| RB3LYP
|-
|basis set|| 3-21G
|-
||final energy|| -303.559223
|-
|RMS gradient|| 9.197e-06
|-
|point group|| C1
|}

====Convergence Data====
<pre>
Item Value Threshold Converged?
Maximum Force 0.000034 0.000450 YES
RMS Force 0.000005 0.000300 YES
Maximum Displacement 0.009909 0.001800 NO
RMS Displacement 0.002322 0.001200 NO
</pre>

<pre>
Low frequencies --- -0.0005 -0.0001 0.0003 0.4283 2.6233 4.4264
Low frequencies --- 71.9601 73.9046 193.3269
</pre>
====Log File=====
[[File:JSDB_1,3-DIMETHYL-IMIDAZOLIUM_C_OPTIMISATION2.LOG]]

===1,3-Dimethyl-Imidazolium Chloride===

====Calculation Data====
{| class="wikitable"
|name of submitted log file|| JSDB_1-METHYL-IMIDAZOLIUM_CHLORIDE_C_OPT.LOG
|-
|molecule||1,3-Dimethyl-Imidazolium
|-
|method|| RB3LYP
|-
|basis set|| 3-21G
|-
||final energy|| -761.779525
|-
|RMS gradient|| 2.2055e-05
|-
|point group|| C1
|}
====Convergence Data====
<pre>
Item Value Threshold Converged?
Maximum Force 0.000046 0.000450 YES
RMS Force 0.000013 0.000300 YES
Maximum Displacement 0.001828 0.001800 NO
RMS Displacement 0.000422 0.001200 YES
</pre>

<pre>
Low frequencies --- -3.6667 -2.4799 -0.0026 -0.0024 0.0003 3.4255
Low frequencies --- 52.1960 102.5543 107.1904
</pre>

====Log File====
[[File:JSDB_1-METHYL-IMIDAZOLIUM_CHLORIDE_C_OPT.LOG]]

==Trimethylammonium Chloride==
===Calculation Data===
{| class="wikitable"
|name of submitted log file|| BH3 Opt.log
|-
|molecule||C3H10NCl
|-
|method|| RB3LYP
|-
|basis set|| 3-21G
|-
||final energy|| -632.16208
|-
|RMS gradient|| 6.133e-06
|-
|point group|| C1
|}
===Convergence Data===

====Item Table====
<pre>
Item Value Threshold Converged?
Maximum Force 0.000017 0.000450 YES
RMS Force 0.000007 0.000300 YES
Maximum Displacement 0.002004 0.001800 NO
RMS Displacement 0.000651 0.001200 YES
</pre>

====Low Frequencies====
<pre>
Low frequencies --- -5.4821 -2.3017 -0.0033 -0.0020 0.0020 7.2673
Low frequencies --- 55.7661 56.4186 189.8351
</pre>

===Optimised C3H10NCl LOG file===
[[File:TRIMETHYLAMMONIUM_CHLORIDE_OPT.LOG]]

===Optimised C3H10NCl Molecule===
[[File:Trimethylammonium_chloride_snapshot.PNG|250px]]

===Jmol Rotatable Molecule===
<jmol><jmolApplet>
<title>Optimised C3H10NCl Molecule</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>TRIMETHYLAMMONIUM_CHLORIDE_OPT.LOG</uploadedFileContents>
</jmolApplet></jmol>

==BH3 Molecule==
===Calculation Data===
{| class="wikitable"
|name of submitted log file|| BH3 Opt.log
|-
|molecule||BH3
|-
|method|| RB3LYP
|-
|basis set|| 6-31G(d,p)
|-
||final energy|| -26.615324
|-
|RMS gradient|| 2.114e-06
|-
|point group|| D3H
|}

===Convergence Data===

====Item Table====
<pre>
Item Value Threshold Converged?
Maximum Force 0.000004 0.000015 YES
RMS Force 0.000003 0.000010 YES
Maximum Displacement 0.000017 0.000060 YES
RMS Displacement 0.000011 0.000040 YES
</pre>

====Low Frequencies====
<pre>
Low frequencies --- -11.6940 -11.6861 -6.5543 0.0007 0.0280 0.4289
Low frequencies --- 1162.9745 1213.1390 1213.1392
</pre>
====Optimised BH3 Log File====
[[Media:BH3_OPT.LOG]]

===Important Geometric Parameters===
r(B-H)=1.19Â 
θ (H-B-H)= 120°

===Optimised BH3 Molecule===
[[File:BH3_Optimised_Snapshot.PNG|150px]]

===Jmol Rotatable Molecule===
<jmol><jmolApplet>
<title>Optimised BH3 Molecule</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>BH3_OPT.LOG</uploadedFileContents>
</jmolApplet></jmol>

===Infrared Info===
{| class="wikitable"
|Mode|| 1|| 2|| 3|| 4|| 5|| 6
|-
|Wavenumber(cm-1)|| 1163|| 1213|| 1213|| 2583|| 2716|| 2716
|-
|Symmetry|| A2|| E|| E|| A1|| E|| E
|-
|Intensity (arbitrary units)|| 93|| 14|| 14|| 0|| 126|| 126
|}

====Infrared Spectrum====
[[File:BH3_Optimised_IRspec.PNG|250px]]

==NH3BH3 Molecule==
{| class="wikitable"
|name of submitted log file|| NH3BH3 opt2.log
|-
|molecule||NH3BH3
|-
|method|| RB3LYP
|-
|basis set|| 6-31G(d,p)
|-
||final energy|| -83.224689
|-
|RMS gradient|| 1.162e-06
|-
|point group|| C3V
|}

===Convergence Data===
<pre>
Item Value Threshold Converged?
Maximum Force 0.000002 0.000015 YES
RMS Force 0.000001 0.000010 YES
Maximum Displacement 0.000017 0.000060 YES
RMS Displacement 0.000008 0.000040 YES
</pre>

====Low Frequencies====
<pre>
Low frequencies --- -5.4185 -0.3223 -0.0475 0.0010 1.1367 1.2199
Low frequencies --- 263.2927 632.9711 638.4651
</pre>

===Important Geometric Parameters===
r(B-N)=1.67Â 
r(B-H)=1.21Â 
r(N-H)=1.02Â 
θ (H-B-H)= 114°
θ (H-N-H)= 108°

===Optimised NH3BH3===
[[File:NH3BH3_optimised_snapshot.PNG|150px]]

===Jmol Rotatable Molecule===
<jmol><jmolApplet>
<title>Optimised NH3BH3 Molecule</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>NH3BH3_OPT2.LOG</uploadedFileContents>
</jmolApplet></jmol>

===NH3BH3 Log File===
[[Media:NH3BH3_OPT2.LOG]]

===Energies===
E(NH3)= -26.615324 au
E(BH3)= -56.557769 au
E(NH3BH3)= -83.224689 au

====Association Energy of NH3BH3====
E= -0.051596 au
E= -136 kJ/mol

== Lab marking ==
You have a good working wiki. It would be good if you present your work more neatly and clearly. Overall, a good attempt. If you have any specific question, do email Prof. Hunt

== NH3 molecule ==
===Calculation Data===
{| class="wikitable"
|name of submitted log file|| JSDB_NH3OPT-POP.log
|-
|molecule||NH3
|-
|method|| RB3LYP
|-
|basis set|| 6-31G(d,p)
|-
||final energy|| -56.557769
|-
|RMS gradient|| 1.53e-07
|-
|point group|| C3v
|}

===Convergence Data===

====Item Table====
<pre>
Item Value Threshold Converged?
Maximum Force 0.000000 0.000015 YES
RMS Force 0.000000 0.000010 YES
Maximum Displacement 0.000003 0.000060 YES
RMS Displacement 0.000001 0.000040 YES
</pre>

====Low Frequencies====
<pre>
Low frequencies --- -5.6864 -3.6131 -3.6124 0.0017 0.0048 0.0162
Low frequencies --- 1089.3674 1693.9284 1693.9284
</pre>

====Optimised NH3 Log File====
[[Media:JSDB NH3OPT-POP.LOG]]

===Optimised NH3 Molecule===
[[File:birdjo_nh3_optf.png|250px]]

===Optimised NH3 Molecule Rotatable Jmol===
<jmol><jmolApplet>
<title></title>
<color>black</color>
<size>200</size>
<uploadedFileContents>JSDB_NH3OPT-POP.LOG</uploadedFileContents>
</jmolApplet></jmol>

===Important Geometric Parameters===
r(N-H)=1.02Â 
θ (H-N-H)= 106°

===Infrared Information===

{| class="wikitable"
|Mode|| 1|| 2|| 3|| 4|| 5|| 6
|-
|Wavenumber(cm-1)|| 1089|| 1694|| 1694|| 3461|| 3590|| 3590
|-
|Symmetry|| A1|| E|| E|| A1|| E|| E
|-
|Intensity (arbitrary units)|| 145|| 14|| 14|| 1|| 0|| 0
|}

[[File:IR_spec_nh3.PNG]]

===Charge Distribution Data===
[[File:birdjo nh3 charge.PNG|350px]]

[[File:Birdjo_nh3_chargegrid.PNG]]

{| class="wikitable"
|Atom|| N|| H
|-
|Charge|| -1.13|| 0.38
|}

==Cis N2F2 molecule==
===Calculation Data===
{| class="wikitable"
|name of submitted log file|| birdjo_n2f2opt_pop.log
|-
|molecule||N2F2
|-
|method|| RB3LYP
|-
|basis set|| 6-31G(d,p)
|-
||final energy|| -309.01241
|-
|RMS gradient|| 3.17e-07
|-
|point group|| C2V
|}

===Convergence Data===
====Item Table====
<pre>
Item Value Threshold Converged?
Maximum Force 0.000001 0.000015 YES
RMS Force 0.000000 0.000010 YES
Maximum Displacement 0.000001 0.000060 YES
RMS Displacement 0.000001 0.000040 YES
</pre>

====Low Frequencies====

<pre>
Low frequencies --- 0.0016 0.0018 0.0018 3.2233 4.3533 5.0998
Low frequencies --- 347.8772 561.2472 771.6105
</pre>

====Optimised N2F2 Log File====
[[Media:BIRDJO_N2F2OPT_POP.LOG]]

===Optimised N2F2 Molecule===
[[File:Birdjo n2f2opt.PNG|250px]]

Why are there no bonds?

The reason there appears to be no bonds present is because Gaussview only represents bonds within a certain distance parameter. So the N-F bonds are in fact present; they are just not represented on the programme as they are outside this parameter.

===Optimised N2F2 Molecule===
<jmol><jmolApplet>
<title></title>
<color>black</color>
<size>200</size>
<uploadedFileContents>BIRDJO_N2F2OPT_POP.LOG</uploadedFileContents>
</jmolApplet></jmol>

===Important Geometric Parameters===
r(N-F)=1.22Â 
r(N-F)=1.39Â 
θ (F-N-N)=114° 
θ (F-N-N-F)=0°

===Infrared Information===
<pre>
Low frequencies --- 0.0016 0.0018 0.0018 3.2233 4.3533 5.0998
Low frequencies --- 347.8772 561.2472 771.6105
</pre>

{| class="wikitable"
|Mode|| 1|| 2|| 3|| 4|| 5|| 6
|-
|Wavenumber(cm-1)|| 348|| 561|| 772|| 949|| 987|| 1637
|-
|Symmetry|| A1|| A2|| B2|| A1|| B2|| A1
|-
|Intensity (arbitrary units)|| 1|| 0|| 75|| 75|| 81|| 21
|}

[[File:IR_spec_n2f2.PNG]]

Based on the 3N-6 rule we would expect to see 6 vibrational modes, so why do we only see 4 on the IR spectrum?
Because mode 1 at 348cm-1 and mode 2 at 561cm-1 have essentially no absorption value so they are not present on the spectrum.

Which vibration is the asymmetric N-F stretch?
The asymmetric N-F stretch is at 949cm-1.

What is the nature of the highest energy vibration?
It is a symmetric stretch between the two N atoms.

===Charge Distribution Data===
[[File:N2f2_chargedist.PNG]]

[[File:Birdjo_n2f2_chargegrid.PNG]]

{| class="wikitable"
|Atom|| N|| F
|-
|Charge|| 0.22|| -0.22
|}

===Molecular Orbital Data===

Which MOs are the core MOs?

MOs 1 and 2 are the core S orbitals for the Fluorine atoms
MOs 3 and 4 are the core S orbitals for the Nitrogen atoms

===MO9 Image:===
[[File:Birdjo_n2f2_mo9.PNG]]

===LCAO Diagram of MO9===
[[File:MO9_LCAO.JPG|250px]]

Birdjo

2026-05-28T03:14:23Z

Birdjo:

==Scan Data==
[[Media:JSDB_Trimethcl.png|250px]]

==1-Methylammonium Chloride==
===1-Methyl-Imidazolium A===
====Calculation Data====
{| class="wikitable"
|name of submitted log file|| JSDB_1-METHYL-IMIDAZOLIUM_A_OPT_CHARGED.LOG
|-
|molecule||1-methyl-imidazolium A
|-
|method|| RB3LYP
|-
|basis set|| 3-21G
|-
||final energy|| -264.455119
|-
|RMS gradient|| 8.695e-06
|-
|point group|| C1
|}

====Convergence Data====
<pre>
Item Value Threshold Converged?
Maximum Force 0.000019 0.000450 YES
RMS Force 0.000006 0.000300 YES
Maximum Displacement 0.000444 0.001800 YES
RMS Displacement 0.000123 0.001200 YES
</pre>

<pre>
Low frequencies --- -0.0008 -0.0005 -0.0004 1.4143 2.7351 5.5935
Low frequencies --- 80.6776 248.1401 352.9172
</pre>
====Log File====
[[File:JSDB_1-METHYL-IMIDAZOLIUM_A_OPT_CHARGED.LOG]]

===Chloride Ion===

====Calculation Data====
{| class="wikitable"
|name of submitted log file|| JSDB_CHLORINE_OPT.LOG
|-
|molecule||Cl-
|-
|method|| RB3LYP
|-
|basis set|| 3-21G
|-
||final energy|| -458.057087
|-
|RMS gradient|| 0
|-
|point group|| C1
|}

====Convergence Data====
<pre>
Item Value Threshold Converged?
Maximum Force 0.000000 0.000450 YES
RMS Force 0.000000 0.000300 YES
Maximum Displacement 0.000000 0.001800 YES
RMS Displacement 0.000000 0.001200 YES
</pre>

<pre>
Low frequencies --- -0.0066 -0.0066 -0.0066
</pre>

====Log File====
[[File:JSDB_CHLORINE_OPT.LOG]]

===1-Methyl-Imidazolium Chloride A===

====Calculation Data====
{| class="wikitable"
|name of submitted log file|| JSDB_1-METHYL-IMIDAZOLIUM_CHLORIDE_A_OPT.LOG
|-
|molecule||1-methyl-imidazolium chloride A
|-
|method|| RB3LYP
|-
|basis set|| 3-21G
|-
||final energy|| -722.687898
|-
|RMS gradient|| 1.6519e-05
|-
|point group|| C1
|}

====Convergence Data====
<pre>
Item Value Threshold Converged?
Maximum Force 0.000030 0.000450 YES
RMS Force 0.000009 0.000300 YES
Maximum Displacement 0.000713 0.001800 YES
RMS Displacement 0.000190 0.001200 YES
</pre>

<pre>
Low frequencies --- -5.1515 -2.5544 -0.0030 -0.0030 -0.0020 3.3027
Low frequencies --- 36.1863 63.7820 80.3632
</pre>

====Log File====
[[File:JSDB_1-METHYL-IMIDAZOLIUM_CHLORIDE_A_OPT.LOG]]

===1-Methyl-Imidazolium Chloride B===

====Calculation Data====
{| class="wikitable"
|name of submitted log file|| 1-METHYL-IMIDAZOLIUM_CHLORIDE_B_OPT2.LOG
|-
|molecule||1-methyl-imidazolium chloride B
|-
|method|| RB3LYP
|-
|basis set|| 3-21G
|-
||final energy|| -722.666200
|-
|RMS gradient|| 1.3228e-05
|-
|point group|| C1
|}

====Convergence Data====
<pre>
Item Value Threshold Converged?
Maximum Force 0.000031 0.000450 YES
RMS Force 0.000009 0.000300 YES
Maximum Displacement 0.003701 0.001800 NO
RMS Displacement 0.000761 0.001200 YES
</pre>

<pre>
Low frequencies --- -5.7636 -2.4971 -0.0015 0.0018 0.0032 2.4184
Low frequencies --- 45.4467 162.1595 198.7225
</pre>

====Log File====
[[File:1-METHYL-IMIDAZOLIUM_CHLORIDE_B_OPT2.LOG]]

===1,3-Dimethyl-Imidazolium===

====Calculation Data====
{| class="wikitable"
|name of submitted log file|| JSDB_1,3-DIMETHYL-IMIDAZOLIUM_C_OPTIMISATION2.LOG
|-
|molecule||1,3-Dimethyl-Imidazolium
|-
|method|| RB3LYP
|-
|basis set|| 3-21G
|-
||final energy|| -303.559223
|-
|RMS gradient|| 9.197e-06
|-
|point group|| C1
|}

====Convergence Data====
<pre>
Item Value Threshold Converged?
Maximum Force 0.000034 0.000450 YES
RMS Force 0.000005 0.000300 YES
Maximum Displacement 0.009909 0.001800 NO
RMS Displacement 0.002322 0.001200 NO
</pre>

<pre>
Low frequencies --- -0.0005 -0.0001 0.0003 0.4283 2.6233 4.4264
Low frequencies --- 71.9601 73.9046 193.3269
</pre>
====Log File=====
[[File:JSDB_1,3-DIMETHYL-IMIDAZOLIUM_C_OPTIMISATION2.LOG]]

===1,3-Dimethyl-Imidazolium Chloride===

====Calculation Data====
{| class="wikitable"
|name of submitted log file|| JSDB_1-METHYL-IMIDAZOLIUM_CHLORIDE_C_OPT.LOG
|-
|molecule||1,3-Dimethyl-Imidazolium
|-
|method|| RB3LYP
|-
|basis set|| 3-21G
|-
||final energy|| -761.779525
|-
|RMS gradient|| 2.2055e-05
|-
|point group|| C1
|}
====Convergence Data====
<pre>
Item Value Threshold Converged?
Maximum Force 0.000046 0.000450 YES
RMS Force 0.000013 0.000300 YES
Maximum Displacement 0.001828 0.001800 NO
RMS Displacement 0.000422 0.001200 YES
</pre>

<pre>
Low frequencies --- -3.6667 -2.4799 -0.0026 -0.0024 0.0003 3.4255
Low frequencies --- 52.1960 102.5543 107.1904
</pre>

====Log File====
[[File:JSDB_1-METHYL-IMIDAZOLIUM_CHLORIDE_C_OPT.LOG]]

==Trimethylammonium Chloride==
===Calculation Data===
{| class="wikitable"
|name of submitted log file|| BH3 Opt.log
|-
|molecule||C3H10NCl
|-
|method|| RB3LYP
|-
|basis set|| 3-21G
|-
||final energy|| -632.16208
|-
|RMS gradient|| 6.133e-06
|-
|point group|| C1
|}
===Convergence Data===

====Item Table====
<pre>
Item Value Threshold Converged?
Maximum Force 0.000017 0.000450 YES
RMS Force 0.000007 0.000300 YES
Maximum Displacement 0.002004 0.001800 NO
RMS Displacement 0.000651 0.001200 YES
</pre>

====Low Frequencies====
<pre>
Low frequencies --- -5.4821 -2.3017 -0.0033 -0.0020 0.0020 7.2673
Low frequencies --- 55.7661 56.4186 189.8351
</pre>

===Optimised C3H10NCl LOG file===
[[File:TRIMETHYLAMMONIUM_CHLORIDE_OPT.LOG]]

===Optimised C3H10NCl Molecule===
[[File:Trimethylammonium_chloride_snapshot.PNG|250px]]

===Jmol Rotatable Molecule===
<jmol><jmolApplet>
<title>Optimised C3H10NCl Molecule</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>TRIMETHYLAMMONIUM_CHLORIDE_OPT.LOG</uploadedFileContents>
</jmolApplet></jmol>

==BH3 Molecule==
===Calculation Data===
{| class="wikitable"
|name of submitted log file|| BH3 Opt.log
|-
|molecule||BH3
|-
|method|| RB3LYP
|-
|basis set|| 6-31G(d,p)
|-
||final energy|| -26.615324
|-
|RMS gradient|| 2.114e-06
|-
|point group|| D3H
|}

===Convergence Data===

====Item Table====
<pre>
Item Value Threshold Converged?
Maximum Force 0.000004 0.000015 YES
RMS Force 0.000003 0.000010 YES
Maximum Displacement 0.000017 0.000060 YES
RMS Displacement 0.000011 0.000040 YES
</pre>

====Low Frequencies====
<pre>
Low frequencies --- -11.6940 -11.6861 -6.5543 0.0007 0.0280 0.4289
Low frequencies --- 1162.9745 1213.1390 1213.1392
</pre>
====Optimised BH3 Log File====
[[Media:BH3_OPT.LOG]]

===Important Geometric Parameters===
r(B-H)=1.19Â 
θ (H-B-H)= 120°

===Optimised BH3 Molecule===
[[File:BH3_Optimised_Snapshot.PNG|150px]]

===Jmol Rotatable Molecule===
<jmol><jmolApplet>
<title>Optimised BH3 Molecule</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>BH3_OPT.LOG</uploadedFileContents>
</jmolApplet></jmol>

===Infrared Info===
{| class="wikitable"
|Mode|| 1|| 2|| 3|| 4|| 5|| 6
|-
|Wavenumber(cm-1)|| 1163|| 1213|| 1213|| 2583|| 2716|| 2716
|-
|Symmetry|| A2|| E|| E|| A1|| E|| E
|-
|Intensity (arbitrary units)|| 93|| 14|| 14|| 0|| 126|| 126
|}

====Infrared Spectrum====
[[File:BH3_Optimised_IRspec.PNG|250px]]

==NH3BH3 Molecule==
{| class="wikitable"
|name of submitted log file|| NH3BH3 opt2.log
|-
|molecule||NH3BH3
|-
|method|| RB3LYP
|-
|basis set|| 6-31G(d,p)
|-
||final energy|| -83.224689
|-
|RMS gradient|| 1.162e-06
|-
|point group|| C3V
|}

===Convergence Data===
<pre>
Item Value Threshold Converged?
Maximum Force 0.000002 0.000015 YES
RMS Force 0.000001 0.000010 YES
Maximum Displacement 0.000017 0.000060 YES
RMS Displacement 0.000008 0.000040 YES
</pre>

====Low Frequencies====
<pre>
Low frequencies --- -5.4185 -0.3223 -0.0475 0.0010 1.1367 1.2199
Low frequencies --- 263.2927 632.9711 638.4651
</pre>

===Important Geometric Parameters===
r(B-N)=1.67Â 
r(B-H)=1.21Â 
r(N-H)=1.02Â 
θ (H-B-H)= 114°
θ (H-N-H)= 108°

===Optimised NH3BH3===
[[File:NH3BH3_optimised_snapshot.PNG|150px]]

===Jmol Rotatable Molecule===
<jmol><jmolApplet>
<title>Optimised NH3BH3 Molecule</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>NH3BH3_OPT2.LOG</uploadedFileContents>
</jmolApplet></jmol>

===NH3BH3 Log File===
[[Media:NH3BH3_OPT2.LOG]]

===Energies===
E(NH3)= -26.615324 au
E(BH3)= -56.557769 au
E(NH3BH3)= -83.224689 au

====Association Energy of NH3BH3====
E= -0.051596 au
E= -136 kJ/mol

== Lab marking ==
You have a good working wiki. It would be good if you present your work more neatly and clearly. Overall, a good attempt. If you have any specific question, do email Prof. Hunt

== NH3 molecule ==
===Calculation Data===
{| class="wikitable"
|name of submitted log file|| JSDB_NH3OPT-POP.log
|-
|molecule||NH3
|-
|method|| RB3LYP
|-
|basis set|| 6-31G(d,p)
|-
||final energy|| -56.557769
|-
|RMS gradient|| 1.53e-07
|-
|point group|| C3v
|}

===Convergence Data===

====Item Table====
<pre>
Item Value Threshold Converged?
Maximum Force 0.000000 0.000015 YES
RMS Force 0.000000 0.000010 YES
Maximum Displacement 0.000003 0.000060 YES
RMS Displacement 0.000001 0.000040 YES
</pre>

====Low Frequencies====
<pre>
Low frequencies --- -5.6864 -3.6131 -3.6124 0.0017 0.0048 0.0162
Low frequencies --- 1089.3674 1693.9284 1693.9284
</pre>

====Optimised NH3 Log File====
[[Media:JSDB NH3OPT-POP.LOG]]

===Optimised NH3 Molecule===
[[File:birdjo_nh3_optf.png|250px]]

===Optimised NH3 Molecule Rotatable Jmol===
<jmol><jmolApplet>
<title></title>
<color>black</color>
<size>200</size>
<uploadedFileContents>JSDB_NH3OPT-POP.LOG</uploadedFileContents>
</jmolApplet></jmol>

===Important Geometric Parameters===
r(N-H)=1.02Â 
θ (H-N-H)= 106°

===Infrared Information===

{| class="wikitable"
|Mode|| 1|| 2|| 3|| 4|| 5|| 6
|-
|Wavenumber(cm-1)|| 1089|| 1694|| 1694|| 3461|| 3590|| 3590
|-
|Symmetry|| A1|| E|| E|| A1|| E|| E
|-
|Intensity (arbitrary units)|| 145|| 14|| 14|| 1|| 0|| 0
|}

[[File:IR_spec_nh3.PNG]]

===Charge Distribution Data===
[[File:birdjo nh3 charge.PNG|350px]]

[[File:Birdjo_nh3_chargegrid.PNG]]

{| class="wikitable"
|Atom|| N|| H
|-
|Charge|| -1.13|| 0.38
|}

==Cis N2F2 molecule==
===Calculation Data===
{| class="wikitable"
|name of submitted log file|| birdjo_n2f2opt_pop.log
|-
|molecule||N2F2
|-
|method|| RB3LYP
|-
|basis set|| 6-31G(d,p)
|-
||final energy|| -309.01241
|-
|RMS gradient|| 3.17e-07
|-
|point group|| C2V
|}

===Convergence Data===
====Item Table====
<pre>
Item Value Threshold Converged?
Maximum Force 0.000001 0.000015 YES
RMS Force 0.000000 0.000010 YES
Maximum Displacement 0.000001 0.000060 YES
RMS Displacement 0.000001 0.000040 YES
</pre>

====Low Frequencies====

<pre>
Low frequencies --- 0.0016 0.0018 0.0018 3.2233 4.3533 5.0998
Low frequencies --- 347.8772 561.2472 771.6105
</pre>

====Optimised N2F2 Log File====
[[Media:BIRDJO_N2F2OPT_POP.LOG]]

===Optimised N2F2 Molecule===
[[File:Birdjo n2f2opt.PNG|250px]]

Why are there no bonds?

The reason there appears to be no bonds present is because Gaussview only represents bonds within a certain distance parameter. So the N-F bonds are in fact present; they are just not represented on the programme as they are outside this parameter.

===Optimised N2F2 Molecule===
<jmol><jmolApplet>
<title></title>
<color>black</color>
<size>200</size>
<uploadedFileContents>BIRDJO_N2F2OPT_POP.LOG</uploadedFileContents>
</jmolApplet></jmol>

===Important Geometric Parameters===
r(N-F)=1.22Â 
r(N-F)=1.39Â 
θ (F-N-N)=114° 
θ (F-N-N-F)=0°

===Infrared Information===
<pre>
Low frequencies --- 0.0016 0.0018 0.0018 3.2233 4.3533 5.0998
Low frequencies --- 347.8772 561.2472 771.6105
</pre>

{| class="wikitable"
|Mode|| 1|| 2|| 3|| 4|| 5|| 6
|-
|Wavenumber(cm-1)|| 348|| 561|| 772|| 949|| 987|| 1637
|-
|Symmetry|| A1|| A2|| B2|| A1|| B2|| A1
|-
|Intensity (arbitrary units)|| 1|| 0|| 75|| 75|| 81|| 21
|}

[[File:IR_spec_n2f2.PNG]]

Based on the 3N-6 rule we would expect to see 6 vibrational modes, so why do we only see 4 on the IR spectrum?
Because mode 1 at 348cm-1 and mode 2 at 561cm-1 have essentially no absorption value so they are not present on the spectrum.

Which vibration is the asymmetric N-F stretch?
The asymmetric N-F stretch is at 949cm-1.

What is the nature of the highest energy vibration?
It is a symmetric stretch between the two N atoms.

===Charge Distribution Data===
[[File:N2f2_chargedist.PNG]]

[[File:Birdjo_n2f2_chargegrid.PNG]]

{| class="wikitable"
|Atom|| N|| F
|-
|Charge|| 0.22|| -0.22
|}

===Molecular Orbital Data===

Which MOs are the core MOs?

MOs 1 and 2 are the core S orbitals for the Fluorine atoms
MOs 3 and 4 are the core S orbitals for the Nitrogen atoms

===MO9 Image:===
[[File:Birdjo_n2f2_mo9.PNG]]

===LCAO Diagram of MO9===
[[File:MO9_LCAO.JPG|250px]]