Difference between revisions of "Leeryan"

From wiki
Jump to navigation Jump to search
 
(35 intermediate revisions by 2 users not shown)
Line 1: Line 1:
−
==BH<sub>3 Molecule==
+
==Lab1 Marking==
 +
It's good that you have a working wiki. However, you have reported wrong bond distance and IR intensities, and have missed to include the torsion angle. Don't forget to consider the accuracy to which you report your data the next time. If you have any queries, please contact Prof. Hunt.
 +
==Lab2 Marking==
 +
It's good that you have a working wiki. However, your NH3BH3 association energy and the reported basis set for Me3NH+...Cl- are incorrect and you missed to include the second-to-last item table for Me3NH+...Cl-. Unfortunately, your emim-cl section is missing most of the work, although we note you have submited log files. please do email Prof. Hunt if there are extenuating circumstances that led to you missing this report.
 +
 
 +
==BH<sub>3</sub> Molecule==
 
===Calculation Data===
 
===Calculation Data===
 
{|class="wikitable"
 
{|class="wikitable"
Line 103: Line 108:
 
<uploadedFileContents>NH3BH3_OPTIMISATION_RL.LOG</uploadedFileContents>
 
<uploadedFileContents>NH3BH3_OPTIMISATION_RL.LOG</uploadedFileContents>
 
</jmolApplet></jmol>
 
</jmolApplet></jmol>
 +
 +
===Important Geometric Parameters===
 +
Optimised bond distance and angle for NH<sub>3</sub><br>
 +
r(N-H)= 1.018&Acirc;<br>
 +
r(B-H)= 1.210&Acirc;<br>
 +
r(N-B)= 1.668&Acirc;<br>
 +
&theta;(H-N-H)= 107.9&deg;<br>
 +
&theta;(H-B-H)= 113.9&deg;<br>
 +
&theta;(H-N-B)= 111.0&deg;<br>
 +
&theta;(H-B-N)= 104.6&deg;
 +
 +
===Vibrational Modes===
 +
<pre>
 +
Low frequencies ---  -5.0462  -2.8839  -0.0009  -0.0008  -0.0006    0.6098
 +
Low frequencies ---  263.3824  632.9842  638.4292
 +
</pre>
 +
 +
{|class="wikitable"
 +
|-
 +
|Mode|| 1|| 2|| 3|| 4|| 5|| 6|| 7|| 8|| 9|| 10|| 11|| 12|| 13|| 14|| 15|| 16|| 17|| 18
 +
|-
 +
|Wavenumber (cm<sup>-1</sup>)|| 263|| 633|| 638|| 638|| 1069|| 1069|| 1196|| 1204|| 1204|| 1329|| 1676|| 1676|| 2472|| 2532|| 2532|| 3464|| 3581|| 3581
 +
|-
 +
|Symmetry|| A|| A|| A|| A|| A|| A|| A|| A|| A|| A|| A|| A|| A|| A|| A|| A|| A|| A
 +
|-
 +
|Intensity|| 0|| 14|| 4|| 4|| 41|| 41|| 109|| 3|| 3|| 114|| 28|| 28|| 67|| 231|| 231|| 3|| 28|| 28
 +
|}
 +
 +
===IR Spectrum===
 +
[[File:NH3BH3_IRSpectrum_RL.PNG]]
 +
 +
===Association Energy===
 +
E(NH<sub>3</sub>)= -56.557769 a.u. <br>
 +
E(BH<sub>3</sub>)= -26.615324 a.u. <br>
 +
E(NH<sub>3</sub>BH<sub>3</sub>)= -83.224689 a.u.
 +
 +
&Delta;E= -83.224689 - (-56.557769 - 26.615324) = -0.051595 a.u or -130.33150 kJ/mol
 +
 +
==Me<sub>3</sub>NH-Cl==
 +
===Calculation Data===
 +
{|class="wikitable"
 +
|Name of submitted log file|| ME3NHCL_OPTIMISATION_RL.LOG
 +
|-
 +
|Molecule|| Trimethylamine Chloride
 +
|-
 +
|Method|| RB3LYP
 +
|-
 +
|Basis Set|| 3-21G(d, p)
 +
|-
 +
|Final Energy|| -632.162083
 +
|-
 +
|RMS Gradient|| 0.000079
 +
|-
 +
|Point Group|| C1
 +
|}
 +
 +
===Item Table and Low Frequencies===
 +
<pre>
 +
        Item              Value    Threshold  Converged?
 +
Maximum Force            0.000357    0.000450    YES
 +
RMS    Force            0.000054    0.000300    YES
 +
Maximum Displacement    0.003416    0.001800    NO
 +
RMS    Displacement    0.000902    0.001200    YES
 +
</pre>
 +
 +
<pre>
 +
Low frequencies ---  -3.4097  -0.0033  -0.0024  -0.0014    4.6007    7.7513
 +
Low frequencies ---  55.8433  56.0482  188.9635
 +
</pre>
 +
 +
The maximum displacement has not converged to the applied threshold, and its value is approximately twice that of the threshold. However, all the low frequencies reported are between the limits of &plusmn;10, so the molecule is very near to fully optimized, and this optimization result is able to be used for a scan.
 +
 +
===Structural Information===
 +
r(H-Cl)= 1.739&Acirc;<br>
 +
r(N-H)= 1.165&Acirc;
 +
 +
Optimized structure:
 +
[[File:Me3NHCl_Image_RL.png]]
 +
 +
===PES Analysis===
 +
Log file:[[File:ME3NHCL_OPTIMISATION_RL_SCAN3A.LOG]]
 +
 +
[[File:Me3NHCl_EnergiesGraphExcelResized_RL.PNG]]
 +
 +
The PES scan simulates an increasing bond distance r(N-H), stepping 14 times from 0.8&Acirc; to 2.1&Acirc;. The minimum energy corresponds to the ion pair of Me<sub>3</sub>NH<sup>+</sup> and Cl<sup>-</sup> at a distance of 1.1 to 1.2&Acirc;. As r(N-H) increases from the minimum, the total energy also increases, showing that the neutral pair of Me<sub>3</sub>NH and HCl is a much less stable state than the ion pair.
 +
 +
==1-methyl-imidazolium chloride (Structure A)==
 +
===Calculation Table===
 +
{|class="wikitable"
 +
|Name of submitted log file|| HMIMCL_STRUCTUREA_OPTIMISATION_RL.LOG
 +
|-
 +
|Molecule|| 1-methyl-imidazolium chloride
 +
|-
 +
|Method|| RB3LYP
 +
|-
 +
|Basis Set|| 3-21G
 +
|-
 +
|Final Energy|| -722.687898
 +
|-
 +
|RMS Gradient|| 0.000018
 +
|-
 +
|Point Group|| C1
 +
|}
 +
 +
Log file:[[File:HMIMCL_STRUCTUREA_OPTIMISATION_RL.LOG]]
 +
 +
===Item Table & Low Frequencies===
 +
<pre>
 +
        Item              Value    Threshold  Converged?
 +
Maximum Force            0.000046    0.000450    YES
 +
RMS    Force            0.000010    0.000300    YES
 +
Maximum Displacement    0.009564    0.001800    NO
 +
RMS    Displacement    0.001631    0.001200    NO
 +
</pre>
 +
 +
<pre>
 +
Low frequencies ---  -5.2982  -2.6328  -0.0039  -0.0029    0.0029    2.7560
 +
Low frequencies ---  36.0122  64.3158  80.7655
 +
</pre>
 +
 +
The displacement values have not converged; the RMS displacement is very close to the threshold, and the maximum displacement is approximately 5 times larger. Given that the low frequencies were all in acceptable range, it was opted to use this optimisation for the PES scan.
 +
 +
===Structural Information===
 +
Bond distances:<br>
 +
r(H-Cl)= 1.720&Acirc;<br>
 +
r(H-N)= 1.178&Acirc;<br>
 +
 +
Optimized Molecule:
 +
[[File:HMimC_StructureA_Image_RL.png]]
 +
 +
===PES Analysis===
 +
Log file:[[File:HMIMCL_STRUCTUREA_RL_SCAN4.LOG]
 +
 +
[[File:PEscan_graph_hmimclA_RL.png]]
 +
 +
==1-methyl-imidazolium chloride (Structure B)==
 +
===Calculation Table===
 +
{|class="wikitable"
 +
|Name of submitted log file|| HMIMCL_STRUCTUREB_OPTIMISATION_RL.LOG
 +
|-
 +
|Molecule|| 1-methyl-imidazolium chloride
 +
|-
 +
|Method|| RB3LYP
 +
|-
 +
|Basis Set|| 3-21G
 +
|-
 +
|Final Energy|| -722.666200
 +
|-
 +
|RMS Gradient|| 0.000021
 +
|-
 +
|Point Group|| C1
 +
|}
 +
 +
Log file:[[File:HMIMCL_STRUCTUREB_OPTIMISATION_RL.LOG]]
 +
 +
===Item Table & Low Frequencies===
 +
<pre>
 +
        Item              Value    Threshold  Converged?
 +
Maximum Force            0.000037    0.000450    YES
 +
RMS    Force            0.000010    0.000300    YES
 +
Maximum Displacement    0.001264    0.001800    YES
 +
RMS    Displacement    0.000201    0.001200    YES
 +
</pre>
 +
 +
<pre>
 +
Low frequencies ---  -5.5466  -3.0692    0.0013    0.0026    0.0038    2.1695
 +
Low frequencies ---  45.2073  162.2239  198.8914
 +
</pre>
 +
 +
===Structural Information===
 +
Bond distances:<br>
 +
r(Cl-H1(methyl)) = 2.276 <br>
 +
r(Cl-H2) = 2.134
 +
 +
rC(H-Cl) = 2.030
 +
rC(H-Cl(close methyl)) = 2.417
 +
rC(H-Cl(far methyl)) = 4.131
 +
 +
==1-methyl-imidazolium chloride (Structure C)==
 +
===Calculation Table===
 +
{|class="wikitable"
 +
|Name of submitted log file|| HMIMCL_STRUCTUREC_OPTIMISATION_RL.LOG
 +
|-
 +
|Molecule|| 1-methyl-imidazolium chloride
 +
|-
 +
|Method|| RB3LYP
 +
|-
 +
|Basis Set|| 3-21G
 +
|-
 +
|Final Energy|| -722.666200
 +
|-
 +
|RMS Gradient|| 0.000021
 +
|-
 +
|Point Group|| C1
 +
|}
 +
 +
Log file:[[File:HMIMCL_STRUCTUREC_OPTIMISATION_RL.LOG]]
 +
 +
===Item Table & Low Frequencies===
 +
<pre>
 +
        Item              Value    Threshold  Converged?
 +
Maximum Force            0.000066    0.000450    YES
 +
RMS    Force            0.000014    0.000300    YES
 +
Maximum Displacement    0.006632    0.001800    NO
 +
RMS    Displacement    0.001600    0.001200    NO
 +
</pre>
 +
 +
<pre>
 +
Low frequencies ---  -3.0686  -2.1693  -0.0010    0.0006    0.0029    3.3295
 +
Low frequencies ---  52.4049  102.2473  107.1324
 +
</pre>
 +
 +
The displacement values have not converged; the RMS displacement is very close to the threshold, and the maximum displacement is approximately 4 times larger. Given that the low frequencies were all in acceptable range, it was opted to use this optimisation for further analysis.
 +
 +
===Structural Information===
 +
Bond distances:<br>
 +
rC(H-Cl) = 2.030 <br>
 +
rC(H-Cl(close methyl)) = 2.417 <br>
 +
rC(H-Cl(far methyl)) = 4.131
  
 
==NH<sub>3</sub> Molecule==
 
==NH<sub>3</sub> Molecule==

Latest revision as of 05:32, 8 June 2026

Lab1 Marking

It's good that you have a working wiki. However, you have reported wrong bond distance and IR intensities, and have missed to include the torsion angle. Don't forget to consider the accuracy to which you report your data the next time. If you have any queries, please contact Prof. Hunt.

Lab2 Marking

It's good that you have a working wiki. However, your NH3BH3 association energy and the reported basis set for Me3NH+...Cl- are incorrect and you missed to include the second-to-last item table for Me3NH+...Cl-. Unfortunately, your emim-cl section is missing most of the work, although we note you have submited log files. please do email Prof. Hunt if there are extenuating circumstances that led to you missing this report.

BH3 Molecule

Calculation Data

Name of submitted log file BH3_OPTIMISATION_RL.LOG
Molecule BH3
Method RB3LYP
Basis Set 6-31(d,p)
Final Energy -26.615324
RMS Gradient 0.000002
Point Group D3H

Item Table

         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

Optimised Molecule Image

BH3 Image RL Scaled.png

Jmol Rotatable Molecule

logfile: Media:BH3_OPTIMISATION_RL.LOG

Optimised NH Molecule

Important Geometric Parameters

Optimised bond distance and angle for NH3
r(N-H)= 1.192Â
θ(H-N-H)= 119.9°

Vibrational Modes

 Low frequencies ---  -11.6940  -11.6861   -6.5543    0.0007    0.0280    0.4289
 Low frequencies --- 1162.9745 1213.1390 1213.1392
Mode 1 2 3 4 5 6
Wavenumber (cm-1) 1163 1213 1213 2583 2716 2716
Symmetry A2" E' E' A1' E' E'
Intensity 93 14 14 0 126 126

IR Spectrum

BH3 IRspectrum RL.PNG

NH3BH3 Molecule

Calculation Data

Name of submitted log file NH3BH3_OPTIMISATION_RL.LOG
Molecule NH3BH3
Method RB3LYP
Basis Set 6-31(d,p)
Final Energy -83.224689
RMS Gradient 0.000001
Point Group C1

In the literature, the point group for the molecule is C3v, but the output has a C1 point group. This could be because...

Item Table

         Item               Value     Threshold  Converged?
 Maximum Force            0.000001     0.000015     YES
 RMS     Force            0.000001     0.000010     YES
 Maximum Displacement     0.000043     0.000060     YES
 RMS     Displacement     0.000019     0.000040     YES

Optimised Molecule Image

NH3BH3 Image RL.png

Jmol Rotatable Molecule

logfile: Media:NH3BH3_OPTIMISATION_RL.LOG

Optimised NH Molecule

Important Geometric Parameters

Optimised bond distance and angle for NH3
r(N-H)= 1.018Â
r(B-H)= 1.210Â
r(N-B)= 1.668Â
θ(H-N-H)= 107.9°
θ(H-B-H)= 113.9°
θ(H-N-B)= 111.0°
θ(H-B-N)= 104.6°

Vibrational Modes

 Low frequencies ---   -5.0462   -2.8839   -0.0009   -0.0008   -0.0006    0.6098
 Low frequencies ---  263.3824  632.9842  638.4292
Mode 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18
Wavenumber (cm-1) 263 633 638 638 1069 1069 1196 1204 1204 1329 1676 1676 2472 2532 2532 3464 3581 3581
Symmetry A A A A A A A A A A A A A A A A A A
Intensity 0 14 4 4 41 41 109 3 3 114 28 28 67 231 231 3 28 28

IR Spectrum

NH3BH3 IRSpectrum RL.PNG

Association Energy

E(NH3)= -56.557769 a.u.
E(BH3)= -26.615324 a.u.
E(NH3BH3)= -83.224689 a.u.

ΔE= -83.224689 - (-56.557769 - 26.615324) = -0.051595 a.u or -130.33150 kJ/mol

Me3NH-Cl

Calculation Data

Name of submitted log file ME3NHCL_OPTIMISATION_RL.LOG
Molecule Trimethylamine Chloride
Method RB3LYP
Basis Set 3-21G(d, p)
Final Energy -632.162083
RMS Gradient 0.000079
Point Group C1

Item Table and Low Frequencies

         Item               Value     Threshold  Converged?
 Maximum Force            0.000357     0.000450     YES
 RMS     Force            0.000054     0.000300     YES
 Maximum Displacement     0.003416     0.001800     NO 
 RMS     Displacement     0.000902     0.001200     YES

 Low frequencies ---   -3.4097   -0.0033   -0.0024   -0.0014    4.6007    7.7513
 Low frequencies ---   55.8433   56.0482  188.9635

The maximum displacement has not converged to the applied threshold, and its value is approximately twice that of the threshold. However, all the low frequencies reported are between the limits of ±10, so the molecule is very near to fully optimized, and this optimization result is able to be used for a scan.

Structural Information

r(H-Cl)= 1.739Â
r(N-H)= 1.165Â

Optimized structure: Me3NHCl Image RL.png

PES Analysis

Log file:File:ME3NHCL OPTIMISATION RL SCAN3A.LOG

Me3NHCl EnergiesGraphExcelResized RL.PNG

The PES scan simulates an increasing bond distance r(N-H), stepping 14 times from 0.8Â to 2.1Â. The minimum energy corresponds to the ion pair of Me3NH+ and Cl- at a distance of 1.1 to 1.2Â. As r(N-H) increases from the minimum, the total energy also increases, showing that the neutral pair of Me3NH and HCl is a much less stable state than the ion pair.

1-methyl-imidazolium chloride (Structure A)

Calculation Table

Name of submitted log file HMIMCL_STRUCTUREA_OPTIMISATION_RL.LOG
Molecule 1-methyl-imidazolium chloride
Method RB3LYP
Basis Set 3-21G
Final Energy -722.687898
RMS Gradient 0.000018
Point Group C1

Log file:File:HMIMCL STRUCTUREA OPTIMISATION RL.LOG

Item Table & Low Frequencies

         Item               Value     Threshold  Converged?
 Maximum Force            0.000046     0.000450     YES
 RMS     Force            0.000010     0.000300     YES
 Maximum Displacement     0.009564     0.001800     NO 
 RMS     Displacement     0.001631     0.001200     NO 

 Low frequencies ---   -5.2982   -2.6328   -0.0039   -0.0029    0.0029    2.7560
 Low frequencies ---   36.0122   64.3158   80.7655

The displacement values have not converged; the RMS displacement is very close to the threshold, and the maximum displacement is approximately 5 times larger. Given that the low frequencies were all in acceptable range, it was opted to use this optimisation for the PES scan.

Structural Information

Bond distances:
r(H-Cl)= 1.720Â
r(H-N)= 1.178Â

Optimized Molecule: HMimC StructureA Image RL.png

PES Analysis

Log file:[[File:HMIMCL_STRUCTUREA_RL_SCAN4.LOG]

PEscan graph hmimclA RL.png

1-methyl-imidazolium chloride (Structure B)

Calculation Table

Name of submitted log file HMIMCL_STRUCTUREB_OPTIMISATION_RL.LOG
Molecule 1-methyl-imidazolium chloride
Method RB3LYP
Basis Set 3-21G
Final Energy -722.666200
RMS Gradient 0.000021
Point Group C1

Log file:File:HMIMCL STRUCTUREB OPTIMISATION RL.LOG

Item Table & Low Frequencies

         Item               Value     Threshold  Converged?
 Maximum Force            0.000037     0.000450     YES
 RMS     Force            0.000010     0.000300     YES
 Maximum Displacement     0.001264     0.001800     YES
 RMS     Displacement     0.000201     0.001200     YES

 Low frequencies ---   -5.5466   -3.0692    0.0013    0.0026    0.0038    2.1695
 Low frequencies ---   45.2073  162.2239  198.8914

Structural Information

Bond distances:
r(Cl-H1(methyl)) = 2.276
r(Cl-H2) = 2.134

rC(H-Cl) = 2.030 rC(H-Cl(close methyl)) = 2.417 rC(H-Cl(far methyl)) = 4.131

1-methyl-imidazolium chloride (Structure C)

Calculation Table

Name of submitted log file HMIMCL_STRUCTUREC_OPTIMISATION_RL.LOG
Molecule 1-methyl-imidazolium chloride
Method RB3LYP
Basis Set 3-21G
Final Energy -722.666200
RMS Gradient 0.000021
Point Group C1

Log file:File:HMIMCL STRUCTUREC OPTIMISATION RL.LOG

Item Table & Low Frequencies

         Item               Value     Threshold  Converged?
 Maximum Force            0.000066     0.000450     YES
 RMS     Force            0.000014     0.000300     YES
 Maximum Displacement     0.006632     0.001800     NO 
 RMS     Displacement     0.001600     0.001200     NO 

 Low frequencies ---   -3.0686   -2.1693   -0.0010    0.0006    0.0029    3.3295
 Low frequencies ---   52.4049  102.2473  107.1324

The displacement values have not converged; the RMS displacement is very close to the threshold, and the maximum displacement is approximately 4 times larger. Given that the low frequencies were all in acceptable range, it was opted to use this optimisation for further analysis.

Structural Information

Bond distances:
rC(H-Cl) = 2.030
rC(H-Cl(close methyl)) = 2.417
rC(H-Cl(far methyl)) = 4.131

NH3 Molecule

Calculation Data

Name of submitted log file RL_nh3_optf_pop.log
Molecule NH3
Method RB3LYP
Basis Set 6-31G(d, p)
Final Energy -56.557769
RMS Gradient 0.000000
Point Group C1

Item Table

         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

Optimised Molecule Image

Leeryan nh3 optf img2.png

Jmol Rotatable Molecule

logfile: Media:RL_nh3_optf_pop.log

Optimised NH Molecule

Important Geometric Parameters

Optimised bond distance and angle for NH3
r(N-H)= 1.2Â
θ(H-N-H)= 106°

Vibrational Modes

 Low frequencies ---   -5.6864   -3.6131   -3.6124   -0.0012    0.0045    0.0163
 Low frequencies --- 1089.3674 1693.9284 1693.9284
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

IR Spectrum

Leeryan nh3 irspectrum.png

Atomic Charges

Leeryan nh3 charges.PNG

Atom Charge (e)
N -1.125
H1 0.375
H2 0.375
H3 0.375

Project Molecule: cis-N2F2

Calculation Data

Name of submitted log file leeryan_n2f2_optf.log
Molecule N2F2
Method RB3LYP
Basis Set 6-31G(d, p)
Final Energy -309.012413
RMS Gradient 0.000000
Point Group C2v

logfile: Media:LEERYAN_N2F2_OPTF.LOG

Item Table

         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

The item table shows that value(s) have converged and the optimisation was successful.

Optimised Molecule Image

Leeryan n2f2 optf.png

Jmol Rotatable Molecule

Optimised NF Molecule

Important Geometric Parameters

Optimised bond distance and angle for N2F2
r(N-N)= 1.2Â
r(N-F)= 1.4Â
θ(N-N-F)= 114°

Vibrational Modes

 Low frequencies ---    0.0008    0.0016    0.0019    3.2233    4.3533    5.0998
 Low frequencies ---  347.8772  561.2472  771.6105

All low frequencies in the first row are less than 20, which indicates that the optimisation was successful.

Mode 1 2 3 4 5 6
Wavenumber (cm-1) 348 561 772 949 987 1637
Symmetry A1 A2 B2 A1 B2 A1
Intensity 0 15 75 75 81 21

IR Spectrum

Leeryan n2f2 optf ir.png

Atomic Charges

Leeryan n2f2 optf charges.PNG

Atom Charge (e)
N1 0.215
N2 0.215
F1 -0.215
F2 -0.215

Questions about N2F2

1. Why does the visualisation from the .log file not show N-F bonds?

This is likely an 'error' imposed from the Gaussian program, as the distance between of 1.4Â is a reasonable bond length. During optimisation, whether the bond actually exists is not necessarily considered, so longer bonds within the molecule might not be visualized correctly when viewing the .log file.

2. How many vibrations are expected from the 3N - 6 rule?

There are four atoms (2 N and 2 F), so: (3 × 4) - 6 = 12 - 6 = 6. There are six vibrations expected.

3. Why are only 4 peaks visible in the IR spectrum?

cis-N2F2 is highly symmetrical, so some specific vibrational modes do not have an overall dipole moment. The vibrational modes calculated at 348 cm<sup)-1 and 561 cm-1 have low intensity on an IR because of their low overall dipole moment.

4. Which vibration is the asymmetric N-F stretch?

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

5. What is the nature of the highest energy vibration?

The highest energy vibration at 1637 cm-1 is the N=N stretch.

6. Which molecular orbitals are core MOs?

The core molecular orbitals are MOs 1, 2, 3 and 4.

7. Provide a picture of MO9 and draw an LCAO diagram.

Molecular orbital 9:

Leeryan n2f2 mo9.PNG


LCAO diagram:

Retrieved from "https://sagacioushours.org.uk/wiki/index.php?title=Leeryan&oldid=31375"