2019-02-22T13:06:06Z

Hw5518:

==Molecular Modelling==
===NH3 Molecule===

<jmol><jmolApplet>
<script>frame 1.16</script>
<title>NH3 molecule</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>HW5518_NH3_OPTF.LOG</uploadedFileContents>
</jmolApplet></jmol>

{| class="wikitable" border="1"
|+ NH3 Optimisation
|-
| Molecule name || Ammonia
|-
| Calculation Method || RB3LYP
|-
| Basis Set || 6-31G(d,p)
|-
| E(RB3LYP) || -56.55776873 a.u.
|-
| RMS Gradient Norm || 0.00000485 a.u.
|-
| Point Group || C3V
|-
| N-H bond length || 1.018
|-
| H-N-H bond angle || 105.7
|}
===NH3 Item Table===
<pre>
Item Value Threshold Converged?
Maximum Force 0.000004 0.000450 YES
RMS Force 0.000004 0.000300 YES
Maximum Displacement 0.000072 0.001800 YES
RMS Displacement 0.000035 0.001200 YES
</pre>
===NH3 Display Vibration Table===
====Expected vibrational modes:6====
====Degenerate modes: 2,3 and 5,6====
====Bending vibrations:1,2 and 3 ====
====Stretching vibrations:4,5 and 6====
====Highly symmetric vibrations:4====
===='Umbrella' mode:4====
====Experimental spectrum bands expected:====
[[File:Hw5518_NH3_vibrations.PNG|250px]]

===Vibrations===
====NH3 Frequency Analysis====
{| class="wikitable" border="1"
|+ Frequency analysis
|-
|Wavenumber/cm**-1||Symmetry||Intensity
|-
|1090||A1||145
|-
|1694||E||14
|-
|1694||E||14
|-
|3461||A1||2
|-
|3590||E||1
|-
|3590||E||1
|}
===NH3 Charge Distribution===
====Nitrogen Charge:-1.125====
====Hydrogen's charge:0.375====
[[File:Hw5518_NH3_charge.jpg|400px]]
===N2 Molecule===
<jmol><jmolApplet>
<script>frame 1.10</script>
<title>N2 molecule</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>HW5518_N2_OPTF.LOG</uploadedFileContents>
</jmolApplet></jmol>
{| class="wikitable" border="1"
|+ N2 Optimisation
|-
| Molecule name || Nitrogen
|-
| Calculation Method || RB3LYP
|-
| Basis Set || 6-31G(d,p)
|-
| E(RB3LYP) || -109.52412868 a.u.
|-
| RMS Gradient Norm || 0.00000060 a.u.
|-
| Point Group || D*H
|-
| N-N bond length || 1.111 a.u.
|}
===N2 Item Table===
<pre>
Item Value Threshold Converged?
Maximum Force 0.000001 0.000450 YES
RMS Force 0.000001 0.000300 YES
Maximum Displacement 0.000000 0.001800 YES
RMS Displacement 0.000000 0.001200 YES
</pre>
===N2 Display Vibrations Table===
[[File:Hw5518_N2_vibrations.PNG|250px]]
===Vibrations===
====N2 Frequency Analysis====
Expected Vibrational Modes:1
{| class="wikitable" border="1"
|+ Frequency analysis
|-
|Wavenumber/cm**-1||Symmetry||Intensity||Displacement vectors
|-
|2457||SGG||0||[[File:Hw5518_N2_displacement.jpg|200px]]
|}
===N2 Charge Distribution===
[[File:Hw5518_N2_charge.jpg|400px]]
===H2 Molecule===
<jmol><jmolApplet>
<title>H2 molecule</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>HW5518_H2_OPTF2.LOG</uploadedFileContents>
</jmolApplet></jmol>
{| class="wikitable" border="1"
|+ H2 Optimisation
|-
| Molecule name || Hydrogen
|-
| Calculation Method || RB3LYP
|-
| Basis Set || 6-31G(d,p)
|-
| E(RB3LYP) || -1.17853936 a.u.
|-
| RMS Gradient Norm || 0.00000017 a.u.
|-
| Point Group || D*H
|}
===H2 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 0.000001 0.001200 YES
</pre>
===H2 Display Vibrations Table===
[[File:Hw5518_H2_vibrations.PNG|250px]]
===Vibrations===
====H2 Frequency Analysis====
Expected Vibrational Modes:1
{| class="wikitable" border="1"
|+ Frequency analysis
|-
|Wavenumber/cm**-1||Symmetry||Intensity
|-
|4466||SGG||0
|}
===Transition Metal Complex===
[[File:Hw5518_N2_TM.PNG|250px]]
====Comparing N-N bond lengths====

===SH2 Molecule===
<jmol><jmolApplet>
<script>frame 1.10</script>
<title>SH2 molecule</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>HW5518_SH2_OPTF.LOG</uploadedFileContents>
</jmolApplet></jmol>
{| class="wikitable" border="1"
|+ SH2 Optimisation
|-
| Molecule name || Hydrogen Sulfide
|-
| Calculation Method || RB3LYP
|-
| Basis Set || 6-31G(d,p)
|-
| E(RB3LYP) || -399.39162414 a.u.
|-
| RMS Gradient Norm || 0.00012068 a.u.
|-
| Point Group || C2V
|-
| S-H bond length || 1.347
|-
| H-S-H bond angle || 92.7
|}
===SH2 Item Table===
<pre>
Item Value Threshold Converged?
Maximum Force 0.000175 0.000450 YES
RMS Force 0.000145 0.000300 YES
Maximum Displacement 0.000386 0.001800 YES
RMS Displacement 0.000386 0.001200 YES
</pre>
===SH2 Display Vibrations Table===
[[File:Hw5518_SH2_vibrations.PNG|250px]]
===Vibrations===
====SH2 Frequency Analysis====
Expected Vibrational Modes: 3
{| class="wikitable" border="1"
|+ Frequency analysis
|-
|Wavenumber/cm**-1||Symmetry||Intensity||Displacement vectors
|-
|1224||A1||5||[[File:Hw5518_SH2_mode1.jpg|200px]]
|-
|2692||A1||7||[[File:Hw5518_SH2_mode2.jpg|200px]]
|-
|2712||B2||9||[[File:Hw5518_SH2_mode3.jpg|200px]]
|}
===SH2 Charge Distribution===
[[File:Hw5518_SH2_charge.jpg|400px]]

Rep:Mod:01493160

2019-02-22T13:05:18Z

Hw5518:

==Molecular Modelling==
===NH3 Molecule===

<jmol><jmolApplet>
<script>frame 1.16</script>
<title>NH3 molecule</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>HW5518_NH3_OPTF.LOG</uploadedFileContents>
</jmolApplet></jmol>

{| class="wikitable" border="1"
|+ NH3 Optimisation
|-
| Molecule name || Ammonia
|-
| Calculation Method || RB3LYP
|-
| Basis Set || 6-31G(d,p)
|-
| E(RB3LYP) || -56.55776873 a.u.
|-
| RMS Gradient Norm || 0.00000485 a.u.
|-
| Point Group || C3V
|-
| N-H bond length || 1.018
|-
| H-N-H bond angle || 105.7
|}
===NH3 Item Table===
<pre>
Item Value Threshold Converged?
Maximum Force 0.000004 0.000450 YES
RMS Force 0.000004 0.000300 YES
Maximum Displacement 0.000072 0.001800 YES
RMS Displacement 0.000035 0.001200 YES
</pre>
===NH3 Display Vibration Table===
====Expected vibrational modes:6====
====Degenerate modes: 2,3 and 5,6====
====Bending vibrations:1,2 and 3 ====
====Stretching vibrations:4,5 and 6====
====Highly symmetric vibrations:4====
===='Umbrella' mode:4====
====Experimental spectrum bands expected:====
[[File:Hw5518_NH3_vibrations.PNG|250px]]

===Vibrations===
====NH3 Frequency Analysis====
{| class="wikitable" border="1"
|+ Frequency analysis
|-
|Wavenumber/cm**-1||Symmetry||Intensity
|-
|1090||A1||145
|-
|1694||E||14
|-
|1694||E||14
|-
|3461||A1||2
|-
|3590||E||1
|-
|3590||E||1
|}
===NH3 Charge Distribution===
====Nitrogen Charge:-1.125====
====Hydrogen's charge:0.375====
[[File:Hw5518_NH3_charge.jpg|400px]]
===N2 Molecule===
<jmol><jmolApplet>
<script>frame 1.10</script>
<title>N2 molecule</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>HW5518_N2_OPTF.LOG</uploadedFileContents>
</jmolApplet></jmol>
{| class="wikitable" border="1"
|+ N2 Optimisation
|-
| Molecule name || Nitrogen
|-
| Calculation Method || RB3LYP
|-
| Basis Set || 6-31G(d,p)
|-
| E(RB3LYP) || -109.52412868 a.u.
|-
| RMS Gradient Norm || 0.00000060 a.u.
|-
| Point Group || D*H
|-
| N-N bond length || 1.111 a.u.
|}
===N2 Item Table===
<pre>
Item Value Threshold Converged?
Maximum Force 0.000001 0.000450 YES
RMS Force 0.000001 0.000300 YES
Maximum Displacement 0.000000 0.001800 YES
RMS Displacement 0.000000 0.001200 YES
</pre>
===N2 Display Vibrations Table===
[[File:Hw5518_N2_vibrations.PNG|250px]]
===Vibrations===
====N2 Frequency Analysis====
Expected Vibrational Modes:1
{| class="wikitable" border="1"
|+ Frequency analysis
|-
|Wavenumber/cm**-1||Symmetry||Intensity||Displacement vectors
|-
|2457||SGG||0||[[File:Hw5518_N2_displacement.jpg|200px]]
|}
===N2 Charge Distribution===
[[File:Hw5518_N2_charge.jpg|400px]]
===H2 Molecule===
<jmol><jmolApplet>
<title>H2 molecule</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>HW5518_H2_OPTF2.LOG</uploadedFileContents>
</jmolApplet></jmol>
{| class="wikitable" border="1"
|+ H2 Optimisation
|-
| Molecule name || Hydrogen
|-
| Calculation Method || RB3LYP
|-
| Basis Set || 6-31G(d,p)
|-
| E(RB3LYP) || -1.17853936 a.u.
|-
| RMS Gradient Norm || 0.00000017 a.u.
|-
| Point Group || D*H
|}
===H2 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 0.000001 0.001200 YES
</pre>
===H2 Display Vibrations Table===
[[File:Hw5518_H2_vibrations.PNG|250px]]
===Vibrations===
====H2 Frequency Analysis====
Expected Vibrational Modes:1
{| class="wikitable" border="1"
|+ Frequency analysis
|-
|Wavenumber/cm**-1||Symmetry||Intensity
|-
|4466||SGG||0
|}
===Transition Metal Complex===
[[File:Hw5518_N2_TM.PNG|250px]]
====Comparing N-N bond lengths====

===SH2 Molecule===
<jmol><jmolApplet>
<script>frame 1.10</script>
<title>SH2 molecule</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>HW5518_SH2_OPTF.LOG</uploadedFileContents>
</jmolApplet></jmol>
{| class="wikitable" border="1"
|+ SH2 Optimisation
|-
| Molecule name || Hydrogen Sulfide
|-
| Calculation Method || RB3LYP
|-
| Basis Set || 6-31G(d,p)
|-
| E(RB3LYP) || -399.39162414 a.u.
|-
| RMS Gradient Norm || 0.00012068 a.u.
|-
| Point Group || C2V
|-
| S-H bond length || 1.347
|-
| H-S-H bond angle || 92.7
|}
===SH2 Item Table===
<pre>
Item Value Threshold Converged?
Maximum Force 0.000175 0.000450 YES
RMS Force 0.000145 0.000300 YES
Maximum Displacement 0.000386 0.001800 YES
RMS Displacement 0.000386 0.001200 YES
</pre>
===SH2 Display Vibrations Table===
[[File:Hw5518_SH2_vibrations.PNG|250px]]
===Vibrations===
====SH2 Frequency Analysis====
Expected Vibrational Modes: 3
{| class="wikitable" border="1"
|+ Frequency analysis
|-
|Wavenumber/cm**-1||Symmetry||Intensity||Displacement vectors
|-
|1224||A1||5||[[File:Hw5518_SH2_mode1.jpg|200px]]
|-
|2692||A1||7||[[File:Hw5518_SH2_mode2.jpg|200px]]
|-
|2712||B2||9||[[File:Hw5518_SH2_mode3.jpg|200px]]
|}
===SH2 Charge Distribution===
[[File:Hw5518_SH2_charge.jpg]]

Rep:Mod:01493160

2019-02-22T13:04:27Z

Hw5518:

==Molecular Modelling==
===NH3 Molecule===

<jmol><jmolApplet>
<script>frame 1.16</script>
<title>NH3 molecule</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>HW5518_NH3_OPTF.LOG</uploadedFileContents>
</jmolApplet></jmol>

{| class="wikitable" border="1"
|+ NH3 Optimisation
|-
| Molecule name || Ammonia
|-
| Calculation Method || RB3LYP
|-
| Basis Set || 6-31G(d,p)
|-
| E(RB3LYP) || -56.55776873 a.u.
|-
| RMS Gradient Norm || 0.00000485 a.u.
|-
| Point Group || C3V
|-
| N-H bond length || 1.018
|-
| H-N-H bond angle || 105.7
|}
===NH3 Item Table===
<pre>
Item Value Threshold Converged?
Maximum Force 0.000004 0.000450 YES
RMS Force 0.000004 0.000300 YES
Maximum Displacement 0.000072 0.001800 YES
RMS Displacement 0.000035 0.001200 YES
</pre>
===NH3 Display Vibration Table===
====Expected vibrational modes:6====
====Degenerate modes: 2,3 and 5,6====
====Bending vibrations:1,2 and 3 ====
====Stretching vibrations:4,5 and 6====
====Highly symmetric vibrations:4====
===='Umbrella' mode:4====
====Experimental spectrum bands expected:====
[[File:Hw5518_NH3_vibrations.PNG|250px]]

===Vibrations===
====NH3 Frequency Analysis====
{| class="wikitable" border="1"
|+ Frequency analysis
|-
|Wavenumber/cm**-1||Symmetry||Intensity
|-
|1090||A1||145
|-
|1694||E||14
|-
|1694||E||14
|-
|3461||A1||2
|-
|3590||E||1
|-
|3590||E||1
|}
===NH3 Charge Distribution===
====Nitrogen Charge:-1.125====
====Hydrogen's charge:0.375====
[[File:Hw5518_NH3_charge.jpg|400px]]
===N2 Molecule===
<jmol><jmolApplet>
<script>frame 1.10</script>
<title>N2 molecule</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>HW5518_N2_OPTF.LOG</uploadedFileContents>
</jmolApplet></jmol>
{| class="wikitable" border="1"
|+ N2 Optimisation
|-
| Molecule name || Nitrogen
|-
| Calculation Method || RB3LYP
|-
| Basis Set || 6-31G(d,p)
|-
| E(RB3LYP) || -109.52412868 a.u.
|-
| RMS Gradient Norm || 0.00000060 a.u.
|-
| Point Group || D*H
|-
| N-N bond length || 1.111 a.u.
|}
===N2 Item Table===
<pre>
Item Value Threshold Converged?
Maximum Force 0.000001 0.000450 YES
RMS Force 0.000001 0.000300 YES
Maximum Displacement 0.000000 0.001800 YES
RMS Displacement 0.000000 0.001200 YES
</pre>
===N2 Display Vibrations Table===
[[File:Hw5518_N2_vibrations.PNG|250px]]
===Vibrations===
====N2 Frequency Analysis====
Expected Vibrational Modes:1
{| class="wikitable" border="1"
|+ Frequency analysis
|-
|Wavenumber/cm**-1||Symmetry||Intensity||Displacement vectors
|-
|2457||SGG||0||[[File:Hw5518_N2_displacement.jpg|200px]]
|}
===N2 Charge Distribution===
[[File:Hw5518_N2_charge.jpg|400px]]
===H2 Molecule===
<jmol><jmolApplet>
<title>H2 molecule</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>HW5518_H2_OPTF2.LOG</uploadedFileContents>
</jmolApplet></jmol>
{| class="wikitable" border="1"
|+ H2 Optimisation
|-
| Molecule name || Hydrogen
|-
| Calculation Method || RB3LYP
|-
| Basis Set || 6-31G(d,p)
|-
| E(RB3LYP) || -1.17853936 a.u.
|-
| RMS Gradient Norm || 0.00000017 a.u.
|-
| Point Group || D*H
|}
===H2 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 0.000001 0.001200 YES
</pre>
===H2 Display Vibrations Table===
[[File:Hw5518_H2_vibrations.PNG|250px]]
===Vibrations===
====H2 Frequency Analysis====
Expected Vibrational Modes:1
{| class="wikitable" border="1"
|+ Frequency analysis
|-
|Wavenumber/cm**-1||Symmetry||Intensity
|-
|4466||SGG||0
|}
===Transition Metal Complex===
[[File:Hw5518_N2_TM.PNG|250px]]
====Comparing N-N bond lengths====

===SH2 Molecule===
<jmol><jmolApplet>
<script>frame 1.10</script>
<title>SH2 molecule</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>HW5518_SH2_OPTF.LOG</uploadedFileContents>
</jmolApplet></jmol>
{| class="wikitable" border="1"
|+ SH2 Optimisation
|-
| Molecule name || Hydrogen Sulfide
|-
| Calculation Method || RB3LYP
|-
| Basis Set || 6-31G(d,p)
|-
| E(RB3LYP) || -399.39162414 a.u.
|-
| RMS Gradient Norm || 0.00012068 a.u.
|-
| Point Group || C2V
|-
| S-H bond length || 1.347
|-
| H-S-H bond angle || 92.7
|}
===SH2 Item Table===
<pre>
Item Value Threshold Converged?
Maximum Force 0.000175 0.000450 YES
RMS Force 0.000145 0.000300 YES
Maximum Displacement 0.000386 0.001800 YES
RMS Displacement 0.000386 0.001200 YES
</pre>
===SH2 Display Vibrations Table===
[[File:Hw5518_SH2_vibrations.PNG|250px]]
===Vibrations===
====SH2 Frequency Analysis====
Expected Vibrational Modes: 3
{| class="wikitable" border="1"
|+ Frequency analysis
|-
|Wavenumber/cm**-1||Symmetry||Intensity||Displacement vectors
|-
|1224||A1||5||[[File:Hw5518_SH2_mode1.jpg|200px]]
|-
|2692||A1||7||[[File:Hw5518_SH2_mode2.jpg|200px]]
|-
|2712||B2||9||[[File:Hw5518_SH2_mode3.jpg|200px]]
|}
===SH2 Charge Distribution===

2019-02-22T12:49:34Z

Hw5518:

Rep:Mod:01493160

2019-02-22T12:49:01Z

Hw5518:

==Molecular Modelling==
===NH3 Molecule===

<jmol><jmolApplet>
<script>frame 1.16</script>
<title>NH3 molecule</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>HW5518_NH3_OPTF.LOG</uploadedFileContents>
</jmolApplet></jmol>

{| class="wikitable" border="1"
|+ NH3 Optimisation
|-
| Molecule name || Ammonia
|-
| Calculation Method || RB3LYP
|-
| Basis Set || 6-31G(d,p)
|-
| E(RB3LYP) || -56.55776873 a.u.
|-
| RMS Gradient Norm || 0.00000485 a.u.
|-
| Point Group || C3V
|-
| N-H bond length || 1.018
|-
| H-N-H bond angle || 105.7
|}
===NH3 Item Table===
<pre>
Item Value Threshold Converged?
Maximum Force 0.000004 0.000450 YES
RMS Force 0.000004 0.000300 YES
Maximum Displacement 0.000072 0.001800 YES
RMS Displacement 0.000035 0.001200 YES
</pre>
===NH3 Display Vibration Table===
====Expected vibrational modes:6====
====Degenerate modes: 2,3 and 5,6====
====Bending vibrations:1,2 and 3 ====
====Stretching vibrations:4,5 and 6====
====Highly symmetric vibrations:4====
===='Umbrella' mode:4====
====Experimental spectrum bands expected:====
[[File:Hw5518_NH3_vibrations.PNG|250px]]

===Vibrations===
{| class="wikitable" border="1"
|+ Frequency analysis
|-
|Wavenumber/cm**-1||Symmetry||Intensity
|-
|1090||A1||145
|-
|1694||E||14
|-
|1694||E||14
|-
|3461||A1||2
|-
|3590||E||1
|-
|3590||E||1
|}
===NH3 Charge Distribution===
====Nitrogen Charge:-1.125====
====Hydrogen's charge:0.375====
[[File:Hw5518_NH3_charge.jpg|400px]]
===N2 Molecule===
<jmol><jmolApplet>
<script>frame 1.10</script>
<title>N2 molecule</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>HW5518_N2_OPTF.LOG</uploadedFileContents>
</jmolApplet></jmol>
{| class="wikitable" border="1"
|+ N2 Optimisation
|-
| Molecule name || Nitrogen
|-
| Calculation Method || RB3LYP
|-
| Basis Set || 6-31G(d,p)
|-
| E(RB3LYP) || -109.52412868 a.u.
|-
| RMS Gradient Norm || 0.00000060 a.u.
|-
| Point Group || D*H
|-
| N-N bond length || 1.092 a.u.
|}
===N2 Item Table===
<pre>
Item Value Threshold Converged?
Maximum Force 0.000001 0.000450 YES
RMS Force 0.000001 0.000300 YES
Maximum Displacement 0.000000 0.001800 YES
RMS Displacement 0.000000 0.001200 YES
</pre>
===N2 Display Vibrations Table===
[[File:Hw5518_N2_vibrations.PNG|250px]]
===Vibrations===
====Expected Vibrational Modes:1====
{| class="wikitable" border="1"
|+ Frequency analysis
|-
|Wavenumber/cm**-1||Symmetry||Intensity||Displacement vectors
|-
|2457||SGG||0||[[File:Hw5518_N2_displacement.jpg|200px]]
|}
===N2 Charge Distribution===
[[File:Hw5518_N2_charge.jpg|400px]]
===H2 Molecule===
<jmol><jmolApplet>
<title>H2 molecule</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>HW5518_H2_OPTF2.LOG</uploadedFileContents>
</jmolApplet></jmol>
{| class="wikitable" border="1"
|+ H2 Optimisation
|-
| Molecule name || Hydrogen
|-
| Calculation Method || RB3LYP
|-
| Basis Set || 6-31G(d,p)
|-
| E(RB3LYP) || -1.17853936 a.u.
|-
| RMS Gradient Norm || 0.00000017 a.u.
|-
| Point Group || D*H
|}
===H2 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 0.000001 0.001200 YES
</pre>
===H2 Display Vibrations Table===
[[File:Hw5518_H2_vibrations.PNG|250px]]
===Vibrations===
====Expected Vibrational Modes:1====
{| class="wikitable" border="1"
|+ Frequency analysis
|-
|Wavenumber/cm**-1||Symmetry||Intensity
|-
|4466||SGG||0
|}
===Transition Metal Complex===
[[File:Hw5518_N2_TM.PNG|250px]]
====Comparing N-N bond lengths====

===SH2 Molecule===
<jmol><jmolApplet>
<script>frame 1.10</script>
<title>SH2 molecule</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>HW5518_SH2_OPTF.LOG</uploadedFileContents>
</jmolApplet></jmol>
{| class="wikitable" border="1"
|+ SH2 Optimisation
|-
| Molecule name || Hydrogen Sulfide
|-
| Calculation Method || RB3LYP
|-
| Basis Set || 6-31G(d,p)
|-
| E(RB3LYP) || -399.39162414 a.u.
|-
| RMS Gradient Norm || 0.00012068 a.u.
|-
| Point Group || C2V
|-
| S-H bond length || 1.347
|-
| H-S-H bond angle || 92.7
|}
===SH2 Item Table===
<pre>
Item Value Threshold Converged?
Maximum Force 0.000175 0.000450 YES
RMS Force 0.000145 0.000300 YES
Maximum Displacement 0.000386 0.001800 YES
RMS Displacement 0.000386 0.001200 YES
</pre>
===SH2 Display Vibrations Table===
[[File:Hw5518_SH2_vibrations.PNG|250px]]
===Vibrations===
====Expected Vibrational Modes: 3====
{| class="wikitable" border="1"
|+ Frequency analysis
|-
|Wavenumber/cm**-1||Symmetry||Intensity||Displacement vectors
|-
|1224||A1||5||[[File:Hw5518_SH2_mode1.jpg|200px]]
|-
|2692||A1||7||[[File:Hw5518_SH2_mode2.jpg|200px]]
|-
|2712||B2||9||[[File:Hw5518_SH2_mode1.jpg|200px]]
|}

File:Hw5518 SH2 mode2.jpg

2019-02-22T12:48:04Z

Hw5518:

Rep:Mod:01493160

2019-02-22T12:47:35Z

Hw5518:

==Molecular Modelling==
===NH3 Molecule===

<jmol><jmolApplet>
<script>frame 1.16</script>
<title>NH3 molecule</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>HW5518_NH3_OPTF.LOG</uploadedFileContents>
</jmolApplet></jmol>

{| class="wikitable" border="1"
|+ NH3 Optimisation
|-
| Molecule name || Ammonia
|-
| Calculation Method || RB3LYP
|-
| Basis Set || 6-31G(d,p)
|-
| E(RB3LYP) || -56.55776873 a.u.
|-
| RMS Gradient Norm || 0.00000485 a.u.
|-
| Point Group || C3V
|-
| N-H bond length || 1.018
|-
| H-N-H bond angle || 105.7
|}
===NH3 Item Table===
<pre>
Item Value Threshold Converged?
Maximum Force 0.000004 0.000450 YES
RMS Force 0.000004 0.000300 YES
Maximum Displacement 0.000072 0.001800 YES
RMS Displacement 0.000035 0.001200 YES
</pre>
===NH3 Display Vibration Table===
====Expected vibrational modes:6====
====Degenerate modes: 2,3 and 5,6====
====Bending vibrations:1,2 and 3 ====
====Stretching vibrations:4,5 and 6====
====Highly symmetric vibrations:4====
===='Umbrella' mode:4====
====Experimental spectrum bands expected:====
[[File:Hw5518_NH3_vibrations.PNG|250px]]

===Vibrations===
{| class="wikitable" border="1"
|+ Frequency analysis
|-
|Wavenumber/cm**-1||Symmetry||Intensity
|-
|1090||A1||145
|-
|1694||E||14
|-
|1694||E||14
|-
|3461||A1||2
|-
|3590||E||1
|-
|3590||E||1
|}
===NH3 Charge Distribution===
====Nitrogen Charge:-1.125====
====Hydrogen's charge:0.375====
[[File:Hw5518_NH3_charge.jpg|400px]]
===N2 Molecule===
<jmol><jmolApplet>
<script>frame 1.10</script>
<title>N2 molecule</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>HW5518_N2_OPTF.LOG</uploadedFileContents>
</jmolApplet></jmol>
{| class="wikitable" border="1"
|+ N2 Optimisation
|-
| Molecule name || Nitrogen
|-
| Calculation Method || RB3LYP
|-
| Basis Set || 6-31G(d,p)
|-
| E(RB3LYP) || -109.52412868 a.u.
|-
| RMS Gradient Norm || 0.00000060 a.u.
|-
| Point Group || D*H
|-
| N-N bond length || 1.092 a.u.
|}
===N2 Item Table===
<pre>
Item Value Threshold Converged?
Maximum Force 0.000001 0.000450 YES
RMS Force 0.000001 0.000300 YES
Maximum Displacement 0.000000 0.001800 YES
RMS Displacement 0.000000 0.001200 YES
</pre>
===N2 Display Vibrations Table===
[[File:Hw5518_N2_vibrations.PNG|250px]]
===Vibrations===
====Expected Vibrational Modes:1====
{| class="wikitable" border="1"
|+ Frequency analysis
|-
|Wavenumber/cm**-1||Symmetry||Intensity||Displacement vectors
|-
|2457||SGG||0||[[File:Hw5518_N2_displacement.jpg|200px]]
|}
===N2 Charge Distribution===
[[File:Hw5518_N2_charge.jpg|400px]]
===H2 Molecule===
<jmol><jmolApplet>
<title>H2 molecule</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>HW5518_H2_OPTF2.LOG</uploadedFileContents>
</jmolApplet></jmol>
{| class="wikitable" border="1"
|+ H2 Optimisation
|-
| Molecule name || Hydrogen
|-
| Calculation Method || RB3LYP
|-
| Basis Set || 6-31G(d,p)
|-
| E(RB3LYP) || -1.17853936 a.u.
|-
| RMS Gradient Norm || 0.00000017 a.u.
|-
| Point Group || D*H
|}
===H2 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 0.000001 0.001200 YES
</pre>
===H2 Display Vibrations Table===
[[File:Hw5518_H2_vibrations.PNG|250px]]
===Vibrations===
====Expected Vibrational Modes:1====
{| class="wikitable" border="1"
|+ Frequency analysis
|-
|Wavenumber/cm**-1||Symmetry||Intensity
|-
|4466||SGG||0
|}
===Transition Metal Complex===
[[File:Hw5518_N2_TM.PNG|250px]]
====Comparing N-N bond lengths====

===SH2 Molecule===
<jmol><jmolApplet>
<script>frame 1.10</script>
<title>SH2 molecule</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>HW5518_SH2_OPTF.LOG</uploadedFileContents>
</jmolApplet></jmol>
{| class="wikitable" border="1"
|+ SH2 Optimisation
|-
| Molecule name || Hydrogen Sulfide
|-
| Calculation Method || RB3LYP
|-
| Basis Set || 6-31G(d,p)
|-
| E(RB3LYP) || -399.39162414 a.u.
|-
| RMS Gradient Norm || 0.00012068 a.u.
|-
| Point Group || C2V
|-
| S-H bond length || 1.347
|-
| H-S-H bond angle || 92.7
|}
===SH2 Item Table===
<pre>
Item Value Threshold Converged?
Maximum Force 0.000175 0.000450 YES
RMS Force 0.000145 0.000300 YES
Maximum Displacement 0.000386 0.001800 YES
RMS Displacement 0.000386 0.001200 YES
</pre>
===SH2 Display Vibrations Table===
[[File:Hw5518_SH2_vibrations.PNG|250px]]
===Vibrations===
====Expected Vibrational Modes: 3====
{| class="wikitable" border="1"
|+ Frequency analysis
|-
|Wavenumber/cm**-1||Symmetry||Intensity||Displacement vectors
|-
|1224||A1||5||[[File:Hw5518_SH2_mode1.jpg|200px]]
|-
|2692||A1||7||[[File:Hw5518_N2_displacement.jpg|200px]]
|-
|2712||B2||9||[[File:Hw5518_N2_displacement.jpg|200px]]
|}

2019-02-22T12:30:02Z

Hw5518:

Rep:Mod:01493160

2019-02-22T12:28:19Z

2019-02-22T11:41:28Z

Hw5518:

Rep:Mod:01493160

2019-02-22T11:36:45Z

Hw5518: