File:AH HMimClA Rigidscan Rough.png

2026-05-27T23:40:03Z

Hayalex1:

File:AH HMim Rigid Diagram.png

2026-05-27T23:37:17Z

Hayalex1:

Hayalex1

2026-05-27T23:01:18Z

Hayalex1:

== lab marking ==
You have a good working wiki. It would be good if you report values of wavenumber in your answers. Overall a very good attempt. If you have any specific questions, do email Prof. Hunt

== NH3 ==
===Calculation Data===
Optimisation of NH3 was performed using the following parameters:
{| class="wikitable"
|Log file|| AH_opf_pop.log
|-
|Molecule|| NH3
|-
|Method|| RB3LYP
|-
|Basis set|| 6-31G(d,p)
|-
|Final energy|| -56.55777 au
|-
|RMS gradient|| 0.000000
|-
|Point group|| C3V
|}

===Log file===
[[Media:AH_NH3_OPF_POP.LOG]]

===Convergence data===
The following data was collected from the log file, confirming convergence.
====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 molecule===
====Molecule parameters====
* r(N-H): 1.02Â 
* θ(H-N-H): 106°
====Molecular structure====
NH3 top-down view

[[File:AH_nh3_opf.PNG]]

<jmol><jmolApplet>
<title>NH₃ 3D view</title>
<color>#8080cc</color>
<size>272</size>
<uploadedFileContents>AH_NH3_OPF_POP.LOG</uploadedFileContents>
</jmolApplet></jmol>

===Vibrational analysis and IR spectrum===
{| 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 || 145 || 14 || 14 || 1 || 0 || 0
|}
[[File:AH NH3 OPF POP IR.PNG|700px]]

===Charge distribution===
{| class="wikitable"
| Atom || N || H
|-
| Charge (e) || -1.13 || +0.38
|}
[[File:AH_NH3_OPF_CDISTCONFIG.PNG]]

[[File:AH_NH3_OPF_CHARGEDIST.PNG]]

==cis-N2F2 (Project molecule)==
===Calculation Data===
Optimisation of N2F2 was performed using the following parameters:
{| class="wikitable"
|Log file|| AH_N2F2_OPTF_POP.LOG
|-
|Molecule|| N2F2
|-
|Method|| RB3LYP
|-
|Basis set|| 6-31G(d,p)
|-
|Final energy|| -309.01241 au
|-
|RMS gradient|| 0.000000
|-
|Point group|| C2V
|}

===Log file===
[[Media:AH_N2F2_OPTF_POP.LOG]]

===Convergence data===
The following data was collected from the log file, confirming convergence.
====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 --- 0.0014 0.0022 0.0022 3.2225 4.3532 5.1001
Low frequencies --- 347.8772 561.2472 771.6105
</pre>

===Optimised molecule===
====Molecule parameters====
* r(N-F): 1.39Â
* r(N=N): 1.22Â
* θ(F-N=N): 114°
* θ(F-N=N-F): 0°

====Molecular structure====
N2F2 2D view

[[File:AH_N2F2_OPTF.PNG]]
<jmol><jmolApplet>
<title>N₂F₂ 3D view</title>
<color>#8080cc</color>
<size>272</size>
<uploadedFileContents>AH_N2F2_OPTF_POP.LOG</uploadedFileContents>
</jmolApplet></jmol>

===Vibrational analysis and IR spectrum===
====Data====
{| 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 || 1 || 0 || 75 || 75 || 81 || 21
|}
[[File:AH_N2F2_OPTF_POP_IR.PNG|700px]]
* The 3N-6 rule gives us an expected 6 vibrations (3 × 4 - 6 = 6).
* There are only 4 peaks on the IR spectrum because two of the vibrational modes have a negligible change in dipole moment, so they are not visible via IR spectroscopy.
* Vibrational mode 3 represents the asymmetric N-F stretching vibration.
* The highest energy mode is the N=N stretching vibration.

===Charge distribution===
cis-N2F2 has a charge separation driven by the high electronegativity of the fluorine atoms.
{| class="wikitable"
| Atom || N || F
|-
| Charge (e) || +0.22 || -0.22
|}
[[File:AH_N2F2_OPTF_CDISTCONFIG.PNG]]

[[File:AH_N2F2_OPTF_POP_CHARGEDIST.png]]

===Molecular orbital analysis===
* MOs 1-4 correspond to the core orbitals of the atoms.
====Molecular Orbital 9====
The 9th molecular orbital of cis-N2F2 can be represented as the in-phase addition of the pz orbitals on the N and F atoms.

[[File:AH_N2F2_OPTF_POP_MO9.PNG|x350px]][[File:AH_N2F2_OPTF_POP_LCAO.jpg|x350px]]

== BH3==
=== Calculation Data ===
Optimisation of BH3 was performed using the following parameters:
{| class="wikitable"
|Log file|| AH_bh3_opt.log
|-
|Molecule|| BH3
|-
|Method|| RB3LYP
|-
|Basis set|| 6-31G(d,p)
|-
|Final energy|| -26.61532 au
|-
|RMS gradient|| 0.000002
|-
|Point group|| D3h
|}
===Log File===
[[Media:AH_BH3_OPT.LOG]]
===Convergence data===
The following data was collected from the log file, confirming convergence.
====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>
Rounded to accurate significant figures:
<pre>
Low frequencies --- -12 -12 -7 0 0 0
Low frequencies --- 1163 1213 1213
</pre>
===Optimised molecule===
====Molecule parameters====
* r(B-H): 1.192Â
* θ(H-B-H): 120.0°

====Molecular structure====
BH3 2D view

[[File:AH_BH3_OPTF.png]]
<jmol><jmolApplet>
<title>BH₃ 3D view</title>
<color>#8080cc</color>
<size>272</size>
<uploadedFileContents>AH_BH3_OPT.LOG</uploadedFileContents>
</jmolApplet></jmol>

==NH3BH3==
=== Calculation Data ===
Optimisation of NH3BH3 was performed using the following parameters:
{| class="wikitable"
|Log file|| AH_bh3_opt.log
|-
|Molecule|| BH3
|-
|Method|| RB3LYP
|-
|Basis set|| 6-31G(d,p)
|-
|Final energy|| -83.22469 au
|-
|RMS gradient|| 0.000001
|-
|Point group|| C3v
|}
===Log File===
[[Media:AH_NH3BH3_OPTF.LOG]]
===Convergence data===
The following data was collected from the log file, confirming convergence.
====Item table====
<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 -0.0476 -0.0003 1.1368 1.2200
Low frequencies --- 263.2927 632.9711 638.4651
</pre>
Rounded to accurate significant figures:
<pre>
Low frequencies --- -5 0 0 0 1 1
Low frequencies --- 263 633 638
</pre>
===Optimised molecule===
====Molecule parameters====
* r(B-H): 1.210Â
* r(N-H): 1.018Â
* r(B-N): 1.668Â
* θ(H-B-H): 113.9°
* θ(H-N-H): 107.9°
* θ(N-B-H): 104.6°
* θ(B-N-H): 111.0°
* θ(H-B-N-H): 60.0°

====Molecular structure====
BH3 2D view

[[File:AH_NH3BH3_OPTF.png]]
<jmol><jmolApplet>
<title>BH₃ 3D view</title>
<color>#8080cc</color>
<size>272</size>
<uploadedFileContents>AH_NH3BH3_OPTF.LOG</uploadedFileContents>
</jmolApplet></jmol>

===NH3-BH3 association energy===
The energies of NH3BH3 and its substituent fragments are as follows:
{| class="wikitable"
|Molecule|| E (AU)
|-
|NH3|| -56.55777
|-
|BH3|| -26.61532
|-
|NH3BH3|| -83.22469
|}

From this, we find the association energy:
ΔE = E(NH3BH3) - E(NH3) - E(BH3) = -0.05160 AU = -135kJ/mol

==Me3NHCl==
=== Calculation Data ===
Optimisation of Me3NHCl was performed using the following parameters:
{| class="wikitable"
|Log file|| AH_Me3NHCl_optf.log
|-
|Molecule|| Me3NHCl
|-
|Method|| RB3LYP
|-
|Basis set|| 3-21G
|-
|Final energy|| -632.16208
|-
|RMS gradient|| 0.000007
|-
|Point group|| C1
|}
===Log File===
[[Media:AH_ME3NHCL_OPTF.LOG]]
===Convergence data===
The following data was collected from the log file, confirming convergence.
====Item table====
<pre>
Item Value Threshold Converged?
Maximum Force 0.000020 0.000450 YES
RMS Force 0.000004 0.000300 YES
Maximum Displacement 0.001396 0.001800 YES
RMS Displacement 0.000356 0.001200 YES
</pre>
====Low frequencies====
<pre>
Low frequencies --- -3.8137 -1.4370 -0.0040 -0.0040 -0.0031 6.6293
Low frequencies --- 55.9908 57.0177 190.1670
</pre>
Rounded to accurate significant figures:
<pre>
Low frequencies --- -4 -1 0 0 0 7
Low frequencies --- 56 57 190
</pre>
===Optimised molecule===
====Molecule parameters====
* r(N-H): 1.164Â
* r(N-C): 1.504Â
* r(C-H): 1.091Â
* r(N-Cl): 2.902Â
* θ(H-N-C): 106.3°
* θ(N-C-H): 108.1°
* θ(H-C-H): 109.1°

====Molecular structure====
Me3NHCl view

[[File:AH_Me3NHCl_OPTF.png]]
<jmol><jmolApplet>
<title>Me₃NHCl 3D view</title>
<color>#8080cc</color>
<size>272</size>
<uploadedFileContents>AH_ME3NHCL_OPTF.LOG</uploadedFileContents>
</jmolApplet></jmol>

===Rigid scan===
A rigid scan was performed, measuring the potential energy curve produced by increasing the N-H bond length from 0.8Â to 2.1Â in 0.1Â steps.
[[File:AH_ME3NHCl_RIGID.png|700px]]

The following potential energy surface was generated:

[[File:AH_Me3NHCl_scan_rough.png|x360px]][[File:AH_Me3NHCl_scan_clean.png|x360px]]
==Ionic liquids: HMim-Cl==
===Method data===
{| class="wikitable"
|Molecule/ion|| HMim-Cl (a) || HMim-Cl (b) || HMim-Cl (c) || HMim+ (a/b) || HMim+ (c) || Cl-
|-
|Log file|| [[Media:AH_HMIMCLA_OPTFREQ.LOG|Log]] || [[Media:AH_HMIMCLB_OPTFREQ.LOG|Log]] || [[Media:AH_HMIMCLC_OPTFREQ.LOG|Log]] || [[Media:AH_HMIMAB_OPTFREQ.LOG|Log]] || [[Media:AH_HMIMC_OPTFREQ.LOG|Log]] || [[Media:AH_CL_OPTFREQ.LOG|Log]]
|-
|Method||colspan="6" style="text-align: center"|RB3LYP
|-
|Basis set|| colspan="6" style="text-align: center"|3-21G
|-
|Final energy (au)|| -722.687898 || -722.666201 || -761.779525 || -264.455119 || -303.559223 || -458.057087
|-
|RMS gradient|| 0.000015 || 0.000012 || 0.000006 || 0.000011 || 0.000002 || 0.000000
|-
|Point group||colspan="5" style="text-align: center"| C1 || Oh
|}
===Convergence data===
====HMim-Cl (a)====
Item Table
<pre>
Item Value Threshold Converged?
Maximum Force 0.000050 0.000450 YES
RMS Force 0.000009 0.000300 YES
Maximum Displacement 0.006960 0.001800 NO
RMS Displacement 0.001143 0.001200 YES
</pre>
Low frequencies
<pre>
Low frequencies --- -5.1413 -2.9822 -0.0040 -0.0023 0.0006 2.8476
Low frequencies --- 36.2291 64.4325 80.8238
</pre>
Rounded to accurate significant figures:
<pre>
Low frequencies --- -5 -3 0 0 0 3
Low frequencies --- 36 64 81
</pre>
====HMim-Cl (b)====
Item Table
<pre>
Item Value Threshold Converged?
Maximum Force 0.000030 0.000450 YES
RMS Force 0.000008 0.000300 YES
Maximum Displacement 0.001181 0.001800 YES
RMS Displacement 0.000318 0.001200 YES
</pre>
Low frequencies
<pre>
Low frequencies --- -4.5351 -2.2938 -0.0010 0.0014 0.0015 1.1916
Low frequencies --- 45.5744 162.0373 198.8263
</pre>
Rounded to accurate significant figures:
<pre>
Low frequencies --- -5 -2 0 0 0 1
Low frequencies --- 46 162 199
</pre>
====HMim-Cl (c)====
Item Table
<pre>
Item Value Threshold Converged?
Maximum Force 0.000013 0.000450 YES
RMS Force 0.000004 0.000300 YES
Maximum Displacement 0.000848 0.001800 YES
RMS Displacement 0.000168 0.001200 YES
</pre>
Low frequencies
<pre>
Low frequencies --- -3.9219 -3.0567 -0.0023 0.0025 0.0030 2.3020
Low frequencies --- 52.1725 102.5709 107.1144
</pre>
Rounded to accurate significant figures:
<pre>
Low frequencies --- -4 -3 0 0 0 2
Low frequencies --- 52 103 107
</pre>
====HMim+ (a/b)====
Item Table
<pre>
Item Value Threshold Converged?
Maximum Force 0.000019 0.000450 YES
RMS Force 0.000005 0.000300 YES
Maximum Displacement 0.000246 0.001800 YES
RMS Displacement 0.000068 0.001200 YES
</pre>
Low frequencies
<pre>
Low frequencies --- -0.0006 -0.0004 0.0004 1.4614 3.5947 4.3281
Low frequencies --- 80.9935 248.1855 352.9294
</pre>
Rounded to accurate significant figures:
<pre>
Low frequencies --- 0 0 0 1 4 4
Low frequencies --- 81 248 353
</pre>
====HMim+ (c)====
Item Table
<pre>
Item Value Threshold Converged?
Maximum Force 0.000003 0.000450 YES
RMS Force 0.000001 0.000300 YES
Maximum Displacement 0.000077 0.001800 YES
RMS Displacement 0.000022 0.001200 YES
</pre>
Low frequencies
<pre>
Low frequencies --- -0.0010 -0.0003 0.0005 1.0236 2.4241 4.0797
Low frequencies --- 71.8861 73.8214 193.3113
</pre>
Rounded to accurate significant figures:
<pre>
Low frequencies --- 0 0 0 1 2 4
Low frequencies --- 72 74 193
</pre>
====Cl-====
Item Table
<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>
Low frequencies
<pre>
Low frequencies --- -0.0066 -0.0066 -0.0066
</pre>
Rounded to accurate significant figures:
<pre>
Low frequencies --- 0 0 0
</pre>
===H-Cl bond distances===
{| class="wikitable"
|Ion pair|| HMim-Cl (a) || HMim-Cl (b) || HMim-Cl (c)
|-
|r(H-Cl) (Â)|| 1.720 || 2.277 (Me-H-Cl) 2.134 (C-H-Cl) || 2.417 (Me-H-Cl) 2.030 (C-H-Cl)
|}

* The H-Cl bond of HMim-Cl (a) is a similar length to that of Me3NH-Cl (1.720Â vs 1.728Â respectively), while the H-Cl bonds in HMim-Cl (b), (c) are significantly longer than the Me3NH-Cl H-Cl bond (2.0-2.4Â vs 1.728Â). This also concides with the nature of the H involved in the bonding, as HMim-Cl (b), (c) both use a C-H bond while interacting with the Cl, whereas HMim-Cl (a) and Me3NH-Cl use an N-H bond while interacting with the Cl. This may be due to the difference in electronegativity of N and C (3.04 vs 2.55 on the Pauling scale) compared to Cl (3.16 on the Pauling scale). Since N is more electronegative, it polarises the N-H bond more effectively, causing a stronger H-bond to the Cl which results in a shorter H-Cl bond length compared to C.
* The bonds found in these complexes show lengths somewhat shorter than the combined van de Waals radii of H and Cl (1.10Â + 1.75Â = 2.85Â). This is characteristic of H-bonding. The fact that species (a), (c) have a delocalised positive charge involved in the H-bonding will have some effect on this, however the distance based comparisons still can be applied. It is noticeable that the more ionic N-H-Cl bonding is considerably shorter than the combined van der Waals radii (r(H-Cl) = ~60% of r(H) + r(Cl)), but this still falls in the expected range. Carbon-based H-bonding is normally quite weak, but HMim-Cl (c) is able to form decent H-bonds due to the cationic charge creating better bond polarisation.
===Association energies===
{| class="wikitable"
|Molecule/ion|| HMim-Cl (a) || HMim-Cl (b) || HMim-Cl (c) || HMim+ (a/b) || HMim+ (c) || Cl-
|-
|Energy (au)|| -722.687898 || -722.666201 || -761.779525 || -264.455119 || -303.559223 || -458.057087
|-
|Association energy (au)|| -0.175692 || -0.153995 || -0.163215 || colspan="3"|
|-
|Association energy (kJ/mol)||| -461 || -404 || -429 || colspan="3"|
|}
* The relative energy of isomers (a), (b) is 57kJ/mol. This suggests that isomer (a) is more stable, which can be rationalised by considering the nature of the H-bonding in each structure. (a) features a N-H-Cl hydrogen bonding scheme, with a delocalised positive charge on the nitrogen. (b) interacts with the Cl via two instances of C-H-Cl bonding. While H-bonding through carbon is generally weaker than through nitrogen, especially with cationic character, the difference in association energies suggests that the effect of two H-bonding sites in (b) counteracts this effect to a degree.

Hayalex1

Hayalex1

2026-04-02T01:51:37Z

Hayalex1:

== NH3 ==
===Calculation Data===
Optimisation of NH3 was performed using the following parameters:
{| class="wikitable"
|Log file|| AH_opf_pop.log
|-
|Molecule|| NH3
|-
|Method|| RB3LYP
|-
|Basis set|| 6-31G(d,p)
|-
|Final energy|| -56.55777 au
|-
|RMS gradient|| 0.000000
|-
|Point group|| C3V
|}

===Log file===
[[Media:AH_NH3_OPF_POP.LOG]]

===Convergence data===
The following data was collected from the log file, confirming convergence.
====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 molecule===
====Molecule parameters====
* r(N-H): 1.02Â 
* θ(H-N-H): 106°
====Molecular structure====
NH3 top-down view

[[File:AH_nh3_opf.PNG]]

<jmol><jmolApplet>
<title>NH₃ 3D view</title>
<color>#8080cc</color>
<size>272</size>
<uploadedFileContents>AH_NH3_OPF_POP.LOG</uploadedFileContents>
</jmolApplet></jmol>

===Vibrational analysis and IR spectrum===
{| 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 || 145 || 14 || 14 || 1 || 0 || 0
|}
[[File:AH NH3 OPF POP IR.PNG|700px]]

===Charge distribution===
{| class="wikitable"
| Atom || N || H
|-
| Charge (e) || -1.13 || +0.38
|}
[[File:AH_NH3_OPF_CDISTCONFIG.PNG]]

[[File:AH_NH3_OPF_CHARGEDIST.PNG]]

==cis-N2F2 (Project molecule)==
===Calculation Data===
Optimisation of N2F2 was performed using the following parameters:
{| class="wikitable"
|Log file|| AH_N2F2_OPTF_POP.LOG
|-
|Molecule|| N2F2
|-
|Method|| RB3LYP
|-
|Basis set|| 6-31G(d,p)
|-
|Final energy|| -309.01241 au
|-
|RMS gradient|| 0.000000
|-
|Point group|| C2V
|}

===Log file===
[[Media:AH_N2F2_OPTF_POP.LOG]]

===Convergence data===
The following data was collected from the log file, confirming convergence.
====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 --- 0.0014 0.0022 0.0022 3.2225 4.3532 5.1001
Low frequencies --- 347.8772 561.2472 771.6105
</pre>

===Optimised molecule===
====Molecule parameters====
* r(N-F): 1.39Â
* r(N=N): 1.22Â
* θ(F-N=N): 114°
* θ(F-N=N-F): 0°

====Molecular structure====
N2F2 2D view

[[File:AH_N2F2_OPTF.PNG]]
<jmol><jmolApplet>
<title>N₂F₂ 3D view</title>
<color>#8080cc</color>
<size>272</size>
<uploadedFileContents>AH_N2F2_OPTF_POP.LOG</uploadedFileContents>
</jmolApplet></jmol>

===Vibrational analysis and IR spectrum===
====Data====
{| 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 || 1 || 0 || 75 || 75 || 81 || 21
|}
[[File:AH_N2F2_OPTF_POP_IR.PNG|700px]]
* The 3N-6 rule gives us an expected 6 vibrations (3 × 4 - 6 = 6).
* There are only 4 peaks on the IR spectrum because two of the vibrational modes have negligible change in dipole moment, so they are not visible.
* Vibrational mode 3 represents the asymmetric N-F stretching vibration.
* The highest energy mode is the N=N stretching vibration.

===Charge distribution===
cis-N2F2 has a charge separation driven by the high electronegativity of the fluorine atoms.
{| class="wikitable"
| Atom || N || F
|-
| Charge (e) || +0.22 || -0.22
|}
[[File:AH_N2F2_OPTF_CDISTCONFIG.PNG]]

[[File:AH_N2F2_OPTF_POP_CHARGEDIST.png]]

===Molecular orbital analysis===
* MOs 1-4 correspond to the core orbitals of the atoms.
====Molecular Orbital 9====
The 9th molecular orbital of cis-N2F2 can be represented as the in-phase addition of the pz orbitals on the N and F atoms.

[[File:AH_N2F2_OPTF_POP_MO9.PNG|x350px]][[File:AH_N2F2_OPTF_POP_LCAO.jpg|x350px]]

Hayalex1

2026-04-02T01:30:46Z

Hayalex1:

== NH3 ==
===Calculation Data===
Optimisation of NH3 was performed using the following parameters:
{| class="wikitable"
|Log file|| AH_opf_pop.log
|-
|Molecule|| NH3
|-
|Method|| RB3LYP
|-
|Basis set|| 6-31G(d,p)
|-
|Final energy|| -56.55777 au
|-
|RMS gradient|| 0.000000
|-
|Point group|| C3V
|}

===Log file===
[[Media:AH_NH3_OPF_POP.LOG]]

===Convergence data===
The following data was collected from the log file, confirming convergence.
====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 molecule===
====Molecule parameters====
* r(N-H): 1.02Â 
* θ(H-N-H): 106°
====Molecular structure====

[[File:AH_nh3_opf.PNG|frame|left|NH₃ top-down view]] 
<jmol><jmolApplet>
<title>NH₃ 3D view</title>
<color>#8080cc</color>
<size>272</size>
<uploadedFileContents>AH_NH3_OPF_POP.LOG</uploadedFileContents>
</jmolApplet></jmol>

===Vibrational analysis and IR spectrum===
{| 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 || 145 || 14 || 14 || 1 || 0 || 0
|}
[[File:AH NH3 OPF POP IR.PNG|700px]]

===Charge distribution===
{| class="wikitable"
| Atom || N || H
|-
| Charge (e) || -1.13 || +0.38
|}
[[File:AH_NH3_OPF_CDISTCONFIG.PNG]]

[[File:AH_NH3_OPF_CHARGEDIST.PNG]]

==cis-N2F2 (Project molecule)==
===Calculation Data===
Optimisation of N2F2 was performed using the following parameters:
{| class="wikitable"
|Log file|| AH_N2F2_OPTF_POP.LOG
|-
|Molecule|| N2F2
|-
|Method|| RB3LYP
|-
|Basis set|| 6-31G(d,p)
|-
|Final energy|| -309.01241 au
|-
|RMS gradient|| 0.000000
|-
|Point group|| C2V
|}

===Log file===
[[Media:AH_N2F2_OPTF_POP.LOG]]

===Convergence data===
The following data was collected from the log file, confirming convergence.
====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 --- 0.0014 0.0022 0.0022 3.2225 4.3532 5.1001
Low frequencies --- 347.8772 561.2472 771.6105
</pre>

===Optimised molecule===
====Molecule parameters====
* r(N-F): 1.39Â
* r(N=N): 1.22Â
* θ(F-N=N): 114°
* θ(F-N=N-F): 0°

====Molecular structure====
[[File:AH_N2F2_OPTF.PNG]]
<jmol><jmolApplet>
<title>N₂F₂ 3D view</title>
<color>#8080cc</color>
<size>272</size>
<uploadedFileContents>AH_N2F2_OPTF_POP.LOG</uploadedFileContents>
</jmolApplet></jmol>

===Vibrational analysis and IR spectrum===
====Data====
{| 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 || 1 || 0 || 75 || 75 || 81 || 21
|}
[[File:AH_N2F2_OPTF_POP_IR.PNG|700px]]
* The 3N-6 rule gives us an expected 6 vibrations (3 × 4 - 6 = 6).
* There are only 4 peaks on the IR spectrum because two of the vibrational modes have negligible change in dipole moment, so they are not visible.
* Vibrational mode 3 represents the asymmetric N-F stretching vibration.
* The highest energy mode is the N=N stretching vibration.

===Charge distribution===
cis-N2F2 has a charge separation driven by the high electronegativity of the fluorine atoms.
{| class="wikitable"
| Atom || N || F
|-
| Charge (e) || +0.22 || -0.22
|}
[[File:AH_N2F2_OPTF_CDISTCONFIG.PNG]]

[[File:AH_N2F2_OPTF_POP_CHARGEDIST.png]]

===Molecular orbital analysis===
* MOs 1-4 correspond to the core orbitals of the atoms.
====Molecular Orbital 9====
The 9th molecular orbital of cis-N2F2 can be represented as the in-phase addition of the pz orbitals on the N and F atoms.

[[File:AH_N2F2_OPTF_POP_MO9.PNG|x350px]][[File:AH_N2F2_OPTF_POP_LCAO.jpg|x350px]]

Hayalex1

2026-04-02T01:26:35Z

Hayalex1:

== NH3 ==
===Calculation Data===
Optimisation of NH3 was performed using the following parameters:
{| class="wikitable"
|Log file|| AH_opf_pop.log
|-
|Molecule|| NH3
|-
|Method|| RB3LYP
|-
|Basis set|| 6-31G(d,p)
|-
|Final energy|| -56.55777 au
|-
|RMS gradient|| 0.000000
|-
|Point group|| C3V
|}

===Log file===
[[Media:AH_NH3_OPF_POP.LOG]]

===Convergence data===
The following data was collected from the log file, confirming convergence.
====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 molecule===
====Molecule parameters====
* r(N-H): 1.02Â 
* θ(H-N-H): 106°
====Molecular structure====

[[File:AH_nh3_opf.PNG|frame|left|NH₃ top-down view]] 
<jmol><jmolApplet>
<title>NH₃ 3D view</title>
<color>#8080cc</color>
<size>272</size>
<uploadedFileContents>AH_NH3_OPF_POP.LOG</uploadedFileContents>
</jmolApplet></jmol>

===Vibrational analysis and IR spectrum===
{| 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 || 145 || 14 || 14 || 1 || 0 || 0
|}
[[File:AH NH3 OPF POP IR.PNG|700px]]

===Charge distribution===
{| class="wikitable"
| Atom || N || H
|-
| Charge (e) || -1.13 || +0.38
|}
[[File:AH_NH3_OPF_CDISTCONFIG.PNG]]

[[File:AH_NH3_OPF_CHARGEDIST.PNG]]

==cis-N2F2 (Project molecule)==
===Calculation Data===
Optimisation of N2F2 was performed using the following parameters:
{| class="wikitable"
|Log file|| AH_N2F2_OPTF_POP.LOG
|-
|Molecule|| N2F2
|-
|Method|| RB3LYP
|-
|Basis set|| 6-31G(d,p)
|-
|Final energy|| -309.01241 au
|-
|RMS gradient|| 0.000000
|-
|Point group|| C2V
|}

===Log file===
[[FIle:AH_N2F2_OPTF_POP.LOG]]

===Convergence data===
The following data was collected from the log file, confirming convergence.
====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 --- 0.0014 0.0022 0.0022 3.2225 4.3532 5.1001
Low frequencies --- 347.8772 561.2472 771.6105
</pre>

===Optimised molecule===
====Molecule parameters====
* r(N-F): 1.39Â
* r(N=N): 1.22Â
* θ(F-N=N): 114°
* θ(F-N=N-F): 0°

====Molecular structure====
[[File:AH_N2F2_OPTF.PNG]]
<jmol><jmolApplet>
<title>N₂F₂ 3D view</title>
<color>#8080cc</color>
<size>272</size>
<uploadedFileContents>AH_N2F2_OPTF_POP.LOG</uploadedFileContents>
</jmolApplet></jmol>

===Vibrational analysis and IR spectrum===
====Data====
{| 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 || 1 || 0 || 75 || 75 || 81 || 21
|}
[[File:AH_N2F2_OPTF_POP_IR.PNG|700px]]
* The 3N-6 rule gives us an expected 6 vibrations (3 × 4 - 6 = 6).
* There are only 4 peaks on the IR spectrum because two of the vibrational modes have negligible change in dipole moment, so they are not visible.
* Vibrational mode 3 represents the asymmetric N-F stretching vibration.
* The highest energy mode is the N=N stretching vibration.

===Charge distribution===
cis-N2F2 has a charge separation driven by the high electronegativity of the fluorine atoms.
{| class="wikitable"
| Atom || N || F
|-
| Charge (e) || +0.22 || -0.22
|}
[[File:AH_N2F2_OPTF_CDISTCONFIG.PNG]]

[[File:AH_N2F2_OPTF_POP_CHARGEDIST.png]]

===Molecular orbital analysis===
* MOs 1-4 correspond to the core orbitals of the atoms.
====Molecular Orbital 9====
The 9th molecular orbital of cis-N2F2 can be represented as the in-phase addition of the pz orbitals on the N and F atoms.

[[File:AH_N2F2_OPTF_POP_MO9.PNG|x350px]][[File:AH_N2F2_OPTF_POP_LCAO.jpg|x350px]]

Hayalex1

2026-04-02T01:24:34Z

Hayalex1:

== NH3 ==
===Calculation Data===
Optimisation of NH3 was performed using the following parameters:
{| class="wikitable"
|Log file|| AH_opf_pop.log
|-
|Molecule|| NH3
|-
|Method|| RB3LYP
|-
|Basis set|| 6-31G(d,p)
|-
|Final energy|| -56.55777 au
|-
|RMS gradient|| 0.000000
|-
|Point group|| C3V
|}

===Convergence data===
The following data was collected from the log file, confirming convergence.
====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 molecule===
====Molecule parameters====
* r(N-H): 1.02Â 
* θ(H-N-H): 106°
====Molecular structure====

[[File:AH_nh3_opf.PNG|frame|left|NH₃ top-down view]] 
<jmol><jmolApplet>
<title>NH₃ 3D view</title>
<color>#8080cc</color>
<size>272</size>
<uploadedFileContents>AH_NH3_OPF_POP.LOG</uploadedFileContents>
</jmolApplet></jmol>

===Vibrational analysis and IR spectrum===
{| 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 || 145 || 14 || 14 || 1 || 0 || 0
|}
[[File:AH NH3 OPF POP IR.PNG|700px]]

===Charge distribution===
{| class="wikitable"
| Atom || N || H
|-
| Charge (e) || -1.13 || +0.38
|}
[[File:AH_NH3_OPF_CDISTCONFIG.PNG]]

[[File:AH_NH3_OPF_CHARGEDIST.PNG]]

===Log file===
[[Media:AH_NH3_OPF_POP.LOG]]

==cis-N2F2 (Project molecule)==
===Calculation Data===
Optimisation of N2F2 was performed using the following parameters:
{| class="wikitable"
|Log file|| AH_N2F2_OPTF_POP.LOG
|-
|Molecule|| N2F2
|-
|Method|| RB3LYP
|-
|Basis set|| 6-31G(d,p)
|-
|Final energy|| -309.01241 au
|-
|RMS gradient|| 0.000000
|-
|Point group|| C2V
|}

===Convergence data===
The following data was collected from the log file, confirming convergence.
====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 --- 0.0014 0.0022 0.0022 3.2225 4.3532 5.1001
Low frequencies --- 347.8772 561.2472 771.6105
</pre>

===Optimised molecule===
====Molecule parameters====
* r(N-F): 1.39Â
* r(N=N): 1.22Â
* θ(F-N=N): 114°
* θ(F-N=N-F): 0°

====Molecular structure====
[[File:AH_N2F2_OPTF.PNG]]
<jmol><jmolApplet>
<title>N₂F₂ 3D view</title>
<color>#8080cc</color>
<size>272</size>
<uploadedFileContents>AH_N2F2_OPTF_POP.LOG</uploadedFileContents>
</jmolApplet></jmol>

===Vibrational analysis and IR spectrum===
====Data====
{| 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 || 1 || 0 || 75 || 75 || 81 || 21
|}
[[File:AH_N2F2_OPTF_POP_IR.PNG|700px]]
* The 3N-6 rule gives us an expected 6 vibrations (3 × 4 - 6 = 6).
* There are only 4 peaks on the IR spectrum because two of the vibrational modes have negligible change in dipole moment, so they are not visible.
* Vibrational mode 3 represents the asymmetric N-F stretching vibration.
* The highest energy mode is the N=N stretching vibration.

===Charge distribution===
cis-N2F2 has a charge separation driven by the high electronegativity of the fluorine atoms.
{| class="wikitable"
| Atom || N || F
|-
| Charge (e) || +0.22 || -0.22
|}
[[File:AH_N2F2_OPTF_CDISTCONFIG.PNG]]

[[File:AH_N2F2_OPTF_POP_CHARGEDIST.png]]

===Molecular orbital analysis===
* MOs 1-4 correspond to the core orbitals of the atoms.
====Molecular Orbital 9====
The 9th molecular orbital of cis-N2F2 can be represented as the in-phase addition of the pz orbitals on the N and F atoms.

[[File:AH_N2F2_OPTF_POP_MO9.PNG|x350px]][[File:AH_N2F2_OPTF_POP_LCAO.jpg|x350px]]

===Log file===
[[FIle:AH_N2F2_OPTF_POP.LOG]]

File:AH N2F2 OPTF CDISTCONFIG.PNG

2026-04-02T01:13:26Z

Hayalex1:

2026-04-02T00:44:26Z

Hayalex1:

Hayalex1

2026-04-01T04:07:59Z

Hayalex1:

== NH3 ==
===Calculation Data===
Optimisation of NH3 was performed using the following parameters:
{| class="wikitable"
|Log file|| AH_opf_pop.log
|-
|Molecule|| NH3
|-
|Method|| RB3LYP
|-
|Basis set|| 6-31G(d,p)
|-
|Final energy|| -56.55777 au
|-
|RMS gradient|| 0.000000
|-
|Point group|| C3V
|}

===Convergence data===
The following data was collected from the log file, confirming convergence.
====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 molecule===
====Molecule parameters====
* r(N-H): 1.02Â 
* θ(H-N-H): 106°
====Molecular structure====

[[File:AH_nh3_opf.PNG|frame|left|NH₃ top-down view]] 
<jmol><jmolApplet>
<title>NH₃ 3D view</title>
<color>#8080cc</color>
<size>272</size>
<uploadedFileContents>AH_NH3_OPF_POP.LOG</uploadedFileContents>
</jmolApplet></jmol>

===Vibrational analysis and IR spectrum===
{| 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 || 145 || 14 || 14 || 1 || 0 || 0
|}
[[File:AH NH3 OPF POP IR.PNG|700px]]

===Charge distribution===
{| class="wikitable"
| Atom || N || H
|-
| Charge (e) || -1.13 || +0.38
|}
[[FIle:AH_NH3_OPF_CHARGEDIST.PNG]]

===Log file===
[[Media:AH_NH3_OPF_POP.LOG]]

==N2F2 (Project molecule)==
===Calculation Data===
Optimisation of N2F2 was performed using the following parameters:
{| class="wikitable"
|Log file|| AH_N2F2_OPTF_POP.LOG
|-
|Molecule|| N2F2
|-
|Method|| RB3LYP
|-
|Basis set|| 6-31G(d,p)
|-
|Final energy|| -309.01241 au
|-
|RMS gradient|| 0.000000
|-
|Point group|| C2V
|}

===Convergence data===
The following data was collected from the log file, confirming convergence.
====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 --- 0.0014 0.0022 0.0022 3.2225 4.3532 5.1001
Low frequencies --- 347.8772 561.2472 771.6105
</pre>

===Optimised molecule===
====Molecule parameters====
* r(N-F): 1.39Â
* r(N=N): 1.22Â
* θ(F-N=N): 114°
* θ(F-N=N-F): 0°

====Molecular structure====

[[File:AH_N2F2_OPTF.PNG|frame|left|N₂F₂]] 
<jmol><jmolApplet>
<title>N₂F₂ 3D view</title>
<color>#8080cc</color>
<size>272</size>
<uploadedFileContents>AH_N2F2_OPTF_POP.LOG</uploadedFileContents>
</jmolApplet></jmol>

===Vibrational analysis and IR spectrum===
====Data====
{| 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 || 1 || 0 || 75 || 75 || 81 || 21
|}
[[File:AH_N2F2_OPTF_POP_IR.PNG|700px]]
====Notes====
* The 3N-6 rule gives us an expected 6 vibrations (3 × 4 - 6 = 6).
* There are only 4 peaks on the IR spectrum because two of the vibrational modes have negligible change in dipole moment, so they are not visible.
* The asymmetric N-F stretching vibration is indexed as vibrational mode 3.
* The highest energy mode is the N=N stretching vibration.

===Charge distribution===
{| class="wikitable"
| Atom || N || F
|-
| Charge (e) || +0.22 || -0.22
|}
[[FIle:AH_N2F2_OPTF_POP_CHARGEDIST.png]]

===Molecular orbital analysis===
* MOs 1-4 correspond to the core orbitals of the atoms.
====Molecular Orbital 9====
[[File:AH_N2F2_OPTF_POP_MO9.PNG|400px]]

===Log file===
[[FIle:AH_N2F2_OPTF_POP.LOG]]