==NH3 Molecule==

===Optimisation===

{| class="wikitable"
|Calculation Method
|RB3LYP
|-
|Basis Set
|CC-pVDZ
|-
|Final Energy (au)
|<nowiki>-56.55775873</nowiki>
|-
|RMS Gradient (au)
|0.00000323
|-
|Point Group
|C3V
|-
|Bond Length
|1.02
|-
|Bond Angle
|105.7
|}

<pre>
Item Value Threshold Converged?
Maximum Force 0.000006 0.000450 YES
RMS Force 0.000004 0.000300 YES
Maximum Displacement 0.000004 0.001800 YES
RMS Displacement 0.000009 0.001200 YES</pre>

[[Media:IROBINSON_AMMONIA_OPTIMISATION.LOG]]

===Interactive Diagram===

<jmol><jmolApplet>
<title>ammonia</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>IROBINSON_AMMONIA_OPTIMISATION.LOG</uploadedFileContents>
<script>frame 1.16</script>
</jmolApplet></jmol>

===Vibrations===

[[File:IR_Vibration_Window_Ammonia.PNG]]

{| class="wikitable"
|Number of Modes
|6
|-
|Degenerate Modes
|(2&3) (5&6)
|-
|Bending Vibrations
|1,2,3
|-
|Stretching Vibrations
|4,5,6
|-
|Highly Symmetric Mode
|4
|-
|Umbrella Mode
|1
|-
|Number of bands in an experimental spectrum
|4
|}

===Charge===

{| class="wikitable"
|Nitrogen
|<nowiki>-1.048</nowiki>
|-
|Hydrogen
|0.349
|}

Nitrogen is expected to have a negative charge whilst hydrogen is expected to have a positive charge, because nitrogen is more electronegative than hydrogen so attracts the electrons in the covalent bonds more strongly.

==N2 Molecule==

===Optimisation===

{| class="wikitable"
|Calculation Method
|RB3LYP
|-
|Basis Set
|6-31G(d,p)
|-
|Final Energy (au)
|<nowiki>-109.52412868</nowiki>
|-
|RMS Gradient (au)
|0.00000060
|-
|Point Group
|D*H
|-
|Bond Length
|1.11
|-
|Bond Angle
|180
|}

<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>

===Interactive Diagram===

<jmol><jmolApplet>
<title>ammonia</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>IROBINSON_NITROGEN_OPTIMISATION.LOG</uploadedFileContents>

</jmolApplet></jmol>

===Vibrations===

[[File:IR_Vibration_Window_Nitrogen.PNG]]

There is only one vibration, because the molecule is linear and diatomic (3N-5).

==H2 Molecule==

===Optimisation===

{| class="wikitable"
|Calculation Method
|RB3LYP
|-
|Basis Set
|6-31G(d,p)
|-
|Final Energy (au)
|<nowiki>-1.17853935</nowiki>
|-
|RMS Gradient (au)
|0.00003809
|-
|Point Group
|D*H
|-
|Bond Length
|0.743
|-
|Bond Angle
|180
|}

<pre>
Item Value Threshold Converged?
Maximum Force 0.000066 0.000450 YES
RMS Force 0.000066 0.000300 YES
Maximum Displacement 0.000087 0.001800 YES
RMS Displacement 0.000123 0.001200 YES</pre>

===Interactive Diagram===

<jmol><jmolApplet>
<title>ammonia</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>IROBINSON_HYDROGEN_OPTIMISATION.LOG</uploadedFileContents>

</jmolApplet></jmol>

===Vibrations===

[[File:IR_Vibration_Window_Hydrogen.PNG]]

There is only one vibration, because the molecule is linear and diatomic (3N-5).

==N2 + 3H2 → 2NH3==

===Reaction Energies (au)===

{| class="wikitable"
|E(NH3)
|<nowiki>-56.55776873</nowiki>
|-
|2*E(NH3)
|<nowiki>-113.1155375</nowiki>
|-
|E(N2)
|<nowiki>-109.52412868</nowiki>
|-
|E(H2)
|<nowiki>-1.17853935</nowiki>
|-
|3*E(H2)
|<nowiki>-3.53561805</nowiki>
|-
|ΔE=2*E(NH3)-[E(N2)+3*E(H2)]
|<nowiki>-0.05579073</nowiki>
|}

===Overall Reaction Energy (KJmol-1)===

{| class="wikitable"
|ΔE
|<nowiki>-146.48</nowiki>
|}

{| class="wikitable"
|Sum of energies of reactants
|Energy of product
|-
|<nowiki>-296838</nowiki>
|<nowiki>-296966</nowiki>
|-
|}

The energy of ammonia is lower than the energies of the molecules from which it was formed, therefore it is more stable than the gaseous reactants.

==ClF==

===Optimisation===

{| class="wikitable"
|Calculation Method
|RB3LYP
|-
|Basis Set
|6-31G(d,p)
|-
|Final Energy (au)
|<nowiki>-559.94269578</nowiki>
|-
|RMS Gradient (au)
|0.00014211
|-
|Point Group
|C*V
|-
|Bond Length
|1.66434
|-
|Bond Angle
|180
|}

<pre>
Item Value Threshold Converged?
Maximum Force 0.000246 0.000450 YES
RMS Force 0.000246 0.000300 YES
Maximum Displacement 0.000433 0.001800 YES
RMS Displacement 0.000613 0.001200 YES</pre>

===Interactive Diagram===

<jmol><jmolApplet>
<title>ammonia</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>IROBINSON_CLF_OPTIMISATION.LOG</uploadedFileContents>

</jmolApplet></jmol>

===Vibrations===

[[File:IR_Vibration_Window_ClF.PNG]]

===Charge===

{| class="wikitable"
|Chlorine
|<nowiki>0.309</nowiki>
|-
|Flurorine
|<nowiki>-0.309</nowiki>
|}

===Molecular Orbitals===

====MO7====
[[File:IR_MO7_ClF.PNG]]

This is the overlap of the bonding 3s AO from chlorine and the 2s from fluorine. It is occupied and is fairly deep in energy at -1.21864.

====MO8====
[[File:IR_MO8_ClF.PNG]]

This is the combination of the 3s AO from the chlorine and the 2s from the fluorine. It is an antibonding orbital and it is occupied. It is higher in energy at -0.83311.

====MO9====
[[File:IR_MO9_ClF.PNG]]

This is the combination of the 3p from the chlorine and the 2p from the fluorine. This is an bonding orbital and it is occupied. It is again higher in energy at -0.52314.

====MO10====
[[File:IR_MO10_ClF.PNG]]

This is the overlap of the 3p and 2p AOs. It is bonding and occupied. It is yet still higher in energy at -0.46713.

====MO12====
[[File:IR_MO12_ClF.PNG]]

This is another combination of the 3p AO from chlorine and the 2p AO from fluorine, but this is antibonding and occupied. It is in the HOMO/LUMO region as the HOMO of the molecule at the energy -0.32855.

==Cl2==
===Optimisation===

{| class="wikitable"
|Calculation Method
|RB3LYP
|-
|Basis Set
|6-31G(d,p)
|-
|Final Energy (au)
|<nowiki>-920.34987886</nowiki>
|-
|RMS Gradient (au)
|0.00002511
|-
|Point Group
|D*H
|-
|Bond Length
|2.04
|-
|Bond Angle
|180
|}

<pre>
Item Value Threshold Converged?
Maximum Force 0.000043 0.000450 YES
RMS Force 0.000043 0.000300 YES
Maximum Displacement 0.000121 0.001800 YES
RMS Displacement 0.000172 0.001200 YES</pre>

===Interactive Diagram===

<jmol><jmolApplet>
<title>chlorine</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>IROBINSON_CHLORINE_OPTIMISATION.LOG</uploadedFileContents>

</jmolApplet></jmol>

===Vibrations===

[[File:IR_Vibration_Window_Chlorine.PNG]]

File:IR Vibration Window Chlorine.PNG

2018-03-09T09:34:50Z

Ir616:

Rep:Mod:IR616

2018-03-09T09:32:42Z

Ir616: /* Optimisation */

==NH3 Molecule==

===Optimisation===

{| class="wikitable"
|Calculation Method
|RB3LYP
|-
|Basis Set
|CC-pVDZ
|-
|Final Energy (au)
|<nowiki>-56.55775873</nowiki>
|-
|RMS Gradient (au)
|0.00000323
|-
|Point Group
|C3V
|-
|Bond Length
|1.02
|-
|Bond Angle
|105.7
|}

<pre>
Item Value Threshold Converged?
Maximum Force 0.000006 0.000450 YES
RMS Force 0.000004 0.000300 YES
Maximum Displacement 0.000004 0.001800 YES
RMS Displacement 0.000009 0.001200 YES</pre>

[[Media:IROBINSON_AMMONIA_OPTIMISATION.LOG]]

===Interactive Diagram===

<jmol><jmolApplet>
<title>ammonia</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>IROBINSON_AMMONIA_OPTIMISATION.LOG</uploadedFileContents>
<script>frame 1.16</script>
</jmolApplet></jmol>

===Vibrations===

[[File:IR_Vibration_Window_Ammonia.PNG]]

{| class="wikitable"
|Number of Modes
|6
|-
|Degenerate Modes
|(2&3) (5&6)
|-
|Bending Vibrations
|1,2,3
|-
|Stretching Vibrations
|4,5,6
|-
|Highly Symmetric Mode
|4
|-
|Umbrella Mode
|1
|-
|Number of bands in an experimental spectrum
|4
|}

===Charge===

{| class="wikitable"
|Nitrogen
|<nowiki>-1.048</nowiki>
|-
|Hydrogen
|0.349
|}

Nitrogen is expected to have a negative charge whilst hydrogen is expected to have a positive charge, because nitrogen is more electronegative than hydrogen so attracts the electrons in the covalent bonds more strongly.

==N2 Molecule==

===Optimisation===

{| class="wikitable"
|Calculation Method
|RB3LYP
|-
|Basis Set
|6-31G(d,p)
|-
|Final Energy (au)
|<nowiki>-109.52412868</nowiki>
|-
|RMS Gradient (au)
|0.00000060
|-
|Point Group
|D*H
|-
|Bond Length
|1.11
|-
|Bond Angle
|180
|}

<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>

===Interactive Diagram===

<jmol><jmolApplet>
<title>ammonia</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>IROBINSON_NITROGEN_OPTIMISATION.LOG</uploadedFileContents>

</jmolApplet></jmol>

===Vibrations===

[[File:IR_Vibration_Window_Nitrogen.PNG]]

There is only one vibration, because the molecule is linear and diatomic (3N-5).

==H2 Molecule==

===Optimisation===

{| class="wikitable"
|Calculation Method
|RB3LYP
|-
|Basis Set
|6-31G(d,p)
|-
|Final Energy (au)
|<nowiki>-1.17853935</nowiki>
|-
|RMS Gradient (au)
|0.00003809
|-
|Point Group
|D*H
|-
|Bond Length
|0.743
|-
|Bond Angle
|180
|}

<pre>
Item Value Threshold Converged?
Maximum Force 0.000066 0.000450 YES
RMS Force 0.000066 0.000300 YES
Maximum Displacement 0.000087 0.001800 YES
RMS Displacement 0.000123 0.001200 YES</pre>

===Interactive Diagram===

<jmol><jmolApplet>
<title>ammonia</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>IROBINSON_HYDROGEN_OPTIMISATION.LOG</uploadedFileContents>

</jmolApplet></jmol>

===Vibrations===

[[File:IR_Vibration_Window_Hydrogen.PNG]]

There is only one vibration, because the molecule is linear and diatomic (3N-5).

==N2 + 3H2 → 2NH3==

===Reaction Energies (au)===

{| class="wikitable"
|E(NH3)
|<nowiki>-56.55776873</nowiki>
|-
|2*E(NH3)
|<nowiki>-113.1155375</nowiki>
|-
|E(N2)
|<nowiki>-109.52412868</nowiki>
|-
|E(H2)
|<nowiki>-1.17853935</nowiki>
|-
|3*E(H2)
|<nowiki>-3.53561805</nowiki>
|-
|ΔE=2*E(NH3)-[E(N2)+3*E(H2)]
|<nowiki>-0.05579073</nowiki>
|}

===Overall Reaction Energy (KJmol-1)===

{| class="wikitable"
|ΔE
|<nowiki>-146.48</nowiki>
|}

{| class="wikitable"
|Sum of energies of reactants
|Energy of product
|-
|<nowiki>-296838</nowiki>
|<nowiki>-296966</nowiki>
|-
|}

The energy of ammonia is lower than the energies of the molecules from which it was formed, therefore it is more stable than the gaseous reactants.

==ClF==

===Optimisation===

{| class="wikitable"
|Calculation Method
|RB3LYP
|-
|Basis Set
|6-31G(d,p)
|-
|Final Energy (au)
|<nowiki>-559.94269578</nowiki>
|-
|RMS Gradient (au)
|0.00014211
|-
|Point Group
|C*V
|-
|Bond Length
|1.66434
|-
|Bond Angle
|180
|}

<pre>
Item Value Threshold Converged?
Maximum Force 0.000246 0.000450 YES
RMS Force 0.000246 0.000300 YES
Maximum Displacement 0.000433 0.001800 YES
RMS Displacement 0.000613 0.001200 YES</pre>

===Interactive Diagram===

<jmol><jmolApplet>
<title>ammonia</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>IROBINSON_CLF_OPTIMISATION.LOG</uploadedFileContents>

</jmolApplet></jmol>

===Vibrations===

[[File:IR_Vibration_Window_ClF.PNG]]

===Charge===

{| class="wikitable"
|Chlorine
|<nowiki>0.309</nowiki>
|-
|Flurorine
|<nowiki>-0.309</nowiki>
|}

===Molecular Orbitals===

====MO7====
[[File:IR_MO7_ClF.PNG]]

This is the overlap of the bonding 3s AO from chlorine and the 2s from fluorine. It is occupied and is fairly deep in energy at -1.21864.

====MO8====
[[File:IR_MO8_ClF.PNG]]

This is the combination of the 3s AO from the chlorine and the 2s from the fluorine. It is an antibonding orbital and it is occupied. It is higher in energy at -0.83311.

====MO9====
[[File:IR_MO9_ClF.PNG]]

This is the combination of the 3p from the chlorine and the 2p from the fluorine. This is an bonding orbital and it is occupied. It is again higher in energy at -0.52314.

====MO10====
[[File:IR_MO10_ClF.PNG]]

This is the overlap of the 3p and 2p AOs. It is bonding and occupied. It is yet still higher in energy at -0.46713.

====MO12====
[[File:IR_MO12_ClF.PNG]]

This is another combination of the 3p AO from chlorine and the 2p AO from fluorine, but this is antibonding and occupied. It is in the HOMO/LUMO region as the HOMO of the molecule at the energy -0.32855.

==Cl2==
===Optimisation===

{| class="wikitable"
|Calculation Method
|RB3LYP
|-
|Basis Set
|6-31G(d,p)
|-
|Final Energy (au)
|<nowiki>-920.34987886</nowiki>
|-
|RMS Gradient (au)
|0.00002511
|-
|Point Group
|D*H
|-
|Bond Length
|2.04
|-
|Bond Angle
|180
|}

<pre>
Item Value Threshold Converged?
Maximum Force 0.000043 0.000450 YES
RMS Force 0.000043 0.000300 YES
Maximum Displacement 0.000121 0.001800 YES
RMS Displacement 0.000172 0.001200 YES</pre>

===Interactive Diagram===

<jmol><jmolApplet>
<title>chlorine</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>IROBINSON_CHLORINE_OPTIMISATION.LOG</uploadedFileContents>

</jmolApplet></jmol>

===Vibrations===

[[File:IR_Vibration_Window_Ammonia.PNG]]

Rep:Mod:IR616

2018-03-09T09:24:08Z

Ir616: /* Interactive Diagram */

==NH3 Molecule==

===Optimisation===

{| class="wikitable"
|Calculation Method
|RB3LYP
|-
|Basis Set
|CC-pVDZ
|-
|Final Energy (au)
|<nowiki>-56.55775873</nowiki>
|-
|RMS Gradient (au)
|0.00000323
|-
|Point Group
|C3V
|-
|Bond Length
|1.02
|-
|Bond Angle
|105.7
|}

<pre>
Item Value Threshold Converged?
Maximum Force 0.000006 0.000450 YES
RMS Force 0.000004 0.000300 YES
Maximum Displacement 0.000004 0.001800 YES
RMS Displacement 0.000009 0.001200 YES</pre>

[[Media:IROBINSON_AMMONIA_OPTIMISATION.LOG]]

===Interactive Diagram===

<jmol><jmolApplet>
<title>ammonia</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>IROBINSON_AMMONIA_OPTIMISATION.LOG</uploadedFileContents>
<script>frame 1.16</script>
</jmolApplet></jmol>

===Vibrations===

[[File:IR_Vibration_Window_Ammonia.PNG]]

{| class="wikitable"
|Number of Modes
|6
|-
|Degenerate Modes
|(2&3) (5&6)
|-
|Bending Vibrations
|1,2,3
|-
|Stretching Vibrations
|4,5,6
|-
|Highly Symmetric Mode
|4
|-
|Umbrella Mode
|1
|-
|Number of bands in an experimental spectrum
|4
|}

===Charge===

{| class="wikitable"
|Nitrogen
|<nowiki>-1.048</nowiki>
|-
|Hydrogen
|0.349
|}

Nitrogen is expected to have a negative charge whilst hydrogen is expected to have a positive charge, because nitrogen is more electronegative than hydrogen so attracts the electrons in the covalent bonds more strongly.

==N2 Molecule==

===Optimisation===

{| class="wikitable"
|Calculation Method
|RB3LYP
|-
|Basis Set
|6-31G(d,p)
|-
|Final Energy (au)
|<nowiki>-109.52412868</nowiki>
|-
|RMS Gradient (au)
|0.00000060
|-
|Point Group
|D*H
|-
|Bond Length
|1.11
|-
|Bond Angle
|180
|}

<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>

===Interactive Diagram===

<jmol><jmolApplet>
<title>ammonia</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>IROBINSON_NITROGEN_OPTIMISATION.LOG</uploadedFileContents>

</jmolApplet></jmol>

===Vibrations===

[[File:IR_Vibration_Window_Nitrogen.PNG]]

There is only one vibration, because the molecule is linear and diatomic (3N-5).

==H2 Molecule==

===Optimisation===

{| class="wikitable"
|Calculation Method
|RB3LYP
|-
|Basis Set
|6-31G(d,p)
|-
|Final Energy (au)
|<nowiki>-1.17853935</nowiki>
|-
|RMS Gradient (au)
|0.00003809
|-
|Point Group
|D*H
|-
|Bond Length
|0.743
|-
|Bond Angle
|180
|}

<pre>
Item Value Threshold Converged?
Maximum Force 0.000066 0.000450 YES
RMS Force 0.000066 0.000300 YES
Maximum Displacement 0.000087 0.001800 YES
RMS Displacement 0.000123 0.001200 YES</pre>

===Interactive Diagram===

<jmol><jmolApplet>
<title>ammonia</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>IROBINSON_HYDROGEN_OPTIMISATION.LOG</uploadedFileContents>

</jmolApplet></jmol>

===Vibrations===

[[File:IR_Vibration_Window_Hydrogen.PNG]]

There is only one vibration, because the molecule is linear and diatomic (3N-5).

==N2 + 3H2 → 2NH3==

===Reaction Energies (au)===

{| class="wikitable"
|E(NH3)
|<nowiki>-56.55776873</nowiki>
|-
|2*E(NH3)
|<nowiki>-113.1155375</nowiki>
|-
|E(N2)
|<nowiki>-109.52412868</nowiki>
|-
|E(H2)
|<nowiki>-1.17853935</nowiki>
|-
|3*E(H2)
|<nowiki>-3.53561805</nowiki>
|-
|ΔE=2*E(NH3)-[E(N2)+3*E(H2)]
|<nowiki>-0.05579073</nowiki>
|}

===Overall Reaction Energy (KJmol-1)===

{| class="wikitable"
|ΔE
|<nowiki>-146.48</nowiki>
|}

{| class="wikitable"
|Sum of energies of reactants
|Energy of product
|-
|<nowiki>-296838</nowiki>
|<nowiki>-296966</nowiki>
|-
|}

The energy of ammonia is lower than the energies of the molecules from which it was formed, therefore it is more stable than the gaseous reactants.

==ClF==

===Optimisation===

{| class="wikitable"
|Calculation Method
|RB3LYP
|-
|Basis Set
|6-31G(d,p)
|-
|Final Energy (au)
|<nowiki>-559.94269578</nowiki>
|-
|RMS Gradient (au)
|0.00014211
|-
|Point Group
|C*V
|-
|Bond Length
|1.66434
|-
|Bond Angle
|180
|}

<pre>
Item Value Threshold Converged?
Maximum Force 0.000246 0.000450 YES
RMS Force 0.000246 0.000300 YES
Maximum Displacement 0.000433 0.001800 YES
RMS Displacement 0.000613 0.001200 YES</pre>

===Interactive Diagram===

<jmol><jmolApplet>
<title>ammonia</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>IROBINSON_CLF_OPTIMISATION.LOG</uploadedFileContents>

</jmolApplet></jmol>

===Vibrations===

[[File:IR_Vibration_Window_ClF.PNG]]

===Charge===

{| class="wikitable"
|Chlorine
|<nowiki>0.309</nowiki>
|-
|Flurorine
|<nowiki>-0.309</nowiki>
|}

===Molecular Orbitals===

====MO7====
[[File:IR_MO7_ClF.PNG]]

This is the overlap of the bonding 3s AO from chlorine and the 2s from fluorine. It is occupied and is fairly deep in energy at -1.21864.

====MO8====
[[File:IR_MO8_ClF.PNG]]

This is the combination of the 3s AO from the chlorine and the 2s from the fluorine. It is an antibonding orbital and it is occupied. It is higher in energy at -0.83311.

====MO9====
[[File:IR_MO9_ClF.PNG]]

This is the combination of the 3p from the chlorine and the 2p from the fluorine. This is an bonding orbital and it is occupied. It is again higher in energy at -0.52314.

====MO10====
[[File:IR_MO10_ClF.PNG]]

This is the overlap of the 3p and 2p AOs. It is bonding and occupied. It is yet still higher in energy at -0.46713.

====MO12====
[[File:IR_MO12_ClF.PNG]]

This is another combination of the 3p AO from chlorine and the 2p AO from fluorine, but this is antibonding and occupied. It is in the HOMO/LUMO region as the HOMO of the molecule at the energy -0.32855.

==Cl2==
===Optimisation===

{| class="wikitable"
|Calculation Method
|RB3LYP
|-
|Basis Set
|6-31G(d,p)
|-
|Final Energy (au)
|<nowiki>-920.34967886</nowiki>
|-
|RMS Gradient (au)
|0.00002511
|-
|Point Group
|D*H
|-
|Bond Length
|2.04
|-
|Bond Angle
|180
|}

<pre>
Item Value Threshold Converged?
Maximum Force 0.000043 0.000450 YES
RMS Force 0.000043 0.000300 YES
Maximum Displacement 0.000121 0.001800 YES
RMS Displacement 0.000172 0.001200 YES</pre>

===Interactive Diagram===

<jmol><jmolApplet>
<title>chlorine</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>IROBINSON_CHLORINE_OPTIMISATION.LOG</uploadedFileContents>

</jmolApplet></jmol>

===Vibrations===

[[File:IR_Vibration_Window_Ammonia.PNG]]

Rep:Mod:IR616

2018-03-09T09:23:55Z

Ir616: /* Cl2 */

==NH3 Molecule==

===Optimisation===

{| class="wikitable"
|Calculation Method
|RB3LYP
|-
|Basis Set
|CC-pVDZ
|-
|Final Energy (au)
|<nowiki>-56.55775873</nowiki>
|-
|RMS Gradient (au)
|0.00000323
|-
|Point Group
|C3V
|-
|Bond Length
|1.02
|-
|Bond Angle
|105.7
|}

<pre>
Item Value Threshold Converged?
Maximum Force 0.000006 0.000450 YES
RMS Force 0.000004 0.000300 YES
Maximum Displacement 0.000004 0.001800 YES
RMS Displacement 0.000009 0.001200 YES</pre>

[[Media:IROBINSON_AMMONIA_OPTIMISATION.LOG]]

===Interactive Diagram===

<jmol><jmolApplet>
<title>ammonia</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>IROBINSON_AMMONIA_OPTIMISATION.LOG</uploadedFileContents>
<script>frame 1.16</script>
</jmolApplet></jmol>

===Vibrations===

[[File:IR_Vibration_Window_Ammonia.PNG]]

{| class="wikitable"
|Number of Modes
|6
|-
|Degenerate Modes
|(2&3) (5&6)
|-
|Bending Vibrations
|1,2,3
|-
|Stretching Vibrations
|4,5,6
|-
|Highly Symmetric Mode
|4
|-
|Umbrella Mode
|1
|-
|Number of bands in an experimental spectrum
|4
|}

===Charge===

{| class="wikitable"
|Nitrogen
|<nowiki>-1.048</nowiki>
|-
|Hydrogen
|0.349
|}

Nitrogen is expected to have a negative charge whilst hydrogen is expected to have a positive charge, because nitrogen is more electronegative than hydrogen so attracts the electrons in the covalent bonds more strongly.

==N2 Molecule==

===Optimisation===

{| class="wikitable"
|Calculation Method
|RB3LYP
|-
|Basis Set
|6-31G(d,p)
|-
|Final Energy (au)
|<nowiki>-109.52412868</nowiki>
|-
|RMS Gradient (au)
|0.00000060
|-
|Point Group
|D*H
|-
|Bond Length
|1.11
|-
|Bond Angle
|180
|}

<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>

===Interactive Diagram===

<jmol><jmolApplet>
<title>ammonia</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>IROBINSON_NITROGEN_OPTIMISATION.LOG</uploadedFileContents>

</jmolApplet></jmol>

===Vibrations===

[[File:IR_Vibration_Window_Nitrogen.PNG]]

There is only one vibration, because the molecule is linear and diatomic (3N-5).

==H2 Molecule==

===Optimisation===

{| class="wikitable"
|Calculation Method
|RB3LYP
|-
|Basis Set
|6-31G(d,p)
|-
|Final Energy (au)
|<nowiki>-1.17853935</nowiki>
|-
|RMS Gradient (au)
|0.00003809
|-
|Point Group
|D*H
|-
|Bond Length
|0.743
|-
|Bond Angle
|180
|}

<pre>
Item Value Threshold Converged?
Maximum Force 0.000066 0.000450 YES
RMS Force 0.000066 0.000300 YES
Maximum Displacement 0.000087 0.001800 YES
RMS Displacement 0.000123 0.001200 YES</pre>

===Interactive Diagram===

<jmol><jmolApplet>
<title>ammonia</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>IROBINSON_HYDROGEN_OPTIMISATION.LOG</uploadedFileContents>

</jmolApplet></jmol>

===Vibrations===

[[File:IR_Vibration_Window_Hydrogen.PNG]]

There is only one vibration, because the molecule is linear and diatomic (3N-5).

==N2 + 3H2 → 2NH3==

===Reaction Energies (au)===

{| class="wikitable"
|E(NH3)
|<nowiki>-56.55776873</nowiki>
|-
|2*E(NH3)
|<nowiki>-113.1155375</nowiki>
|-
|E(N2)
|<nowiki>-109.52412868</nowiki>
|-
|E(H2)
|<nowiki>-1.17853935</nowiki>
|-
|3*E(H2)
|<nowiki>-3.53561805</nowiki>
|-
|ΔE=2*E(NH3)-[E(N2)+3*E(H2)]
|<nowiki>-0.05579073</nowiki>
|}

===Overall Reaction Energy (KJmol-1)===

{| class="wikitable"
|ΔE
|<nowiki>-146.48</nowiki>
|}

{| class="wikitable"
|Sum of energies of reactants
|Energy of product
|-
|<nowiki>-296838</nowiki>
|<nowiki>-296966</nowiki>
|-
|}

The energy of ammonia is lower than the energies of the molecules from which it was formed, therefore it is more stable than the gaseous reactants.

==ClF==

===Optimisation===

{| class="wikitable"
|Calculation Method
|RB3LYP
|-
|Basis Set
|6-31G(d,p)
|-
|Final Energy (au)
|<nowiki>-559.94269578</nowiki>
|-
|RMS Gradient (au)
|0.00014211
|-
|Point Group
|C*V
|-
|Bond Length
|1.66434
|-
|Bond Angle
|180
|}

<pre>
Item Value Threshold Converged?
Maximum Force 0.000246 0.000450 YES
RMS Force 0.000246 0.000300 YES
Maximum Displacement 0.000433 0.001800 YES
RMS Displacement 0.000613 0.001200 YES</pre>

===Interactive Diagram===

<jmol><jmolApplet>
<title>ammonia</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>IROBINSON_CLF_OPTIMISATION.LOG</uploadedFileContents>

</jmolApplet></jmol>

===Vibrations===

[[File:IR_Vibration_Window_ClF.PNG]]

===Charge===

{| class="wikitable"
|Chlorine
|<nowiki>0.309</nowiki>
|-
|Flurorine
|<nowiki>-0.309</nowiki>
|}

===Molecular Orbitals===

====MO7====
[[File:IR_MO7_ClF.PNG]]

This is the overlap of the bonding 3s AO from chlorine and the 2s from fluorine. It is occupied and is fairly deep in energy at -1.21864.

====MO8====
[[File:IR_MO8_ClF.PNG]]

This is the combination of the 3s AO from the chlorine and the 2s from the fluorine. It is an antibonding orbital and it is occupied. It is higher in energy at -0.83311.

====MO9====
[[File:IR_MO9_ClF.PNG]]

This is the combination of the 3p from the chlorine and the 2p from the fluorine. This is an bonding orbital and it is occupied. It is again higher in energy at -0.52314.

====MO10====
[[File:IR_MO10_ClF.PNG]]

This is the overlap of the 3p and 2p AOs. It is bonding and occupied. It is yet still higher in energy at -0.46713.

====MO12====
[[File:IR_MO12_ClF.PNG]]

This is another combination of the 3p AO from chlorine and the 2p AO from fluorine, but this is antibonding and occupied. It is in the HOMO/LUMO region as the HOMO of the molecule at the energy -0.32855.

==Cl2==
===Optimisation===

{| class="wikitable"
|Calculation Method
|RB3LYP
|-
|Basis Set
|6-31G(d,p)
|-
|Final Energy (au)
|<nowiki>-920.34967886</nowiki>
|-
|RMS Gradient (au)
|0.00002511
|-
|Point Group
|D*H
|-
|Bond Length
|2.04
|-
|Bond Angle
|180
|}

<pre>
Item Value Threshold Converged?
Maximum Force 0.000043 0.000450 YES
RMS Force 0.000043 0.000300 YES
Maximum Displacement 0.000121 0.001800 YES
RMS Displacement 0.000172 0.001200 YES</pre>

===Interactive Diagram===

<jmol><jmolApplet>
<title>chlorine</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>IROBINSON_CHLORINE_OPTIMISATION.LOG</uploadedFileContents>
<script>frame 1.16</script>
</jmolApplet></jmol>

===Vibrations===

[[File:IR_Vibration_Window_Ammonia.PNG]]

2018-03-08T11:33:44Z

Ir616: /* Overall Reaction Energy (KJmol-1) */

==NH3 Molecule==

===Optimisation===

{| class="wikitable"
|Calculation Method
|RB3LYP
|-
|Basis Set
|CC-pVDZ
|-
|Final Energy (au)
|<nowiki>-56.55425473</nowiki>
|-
|RMS Gradient (au)
|0.00000088
|-
|Point Group
|C3V
|-
|Bond Length
|1.02
|-
|Bond Angle
|104
|}

<pre>
Item Value Threshold Converged?
Maximum Force 0.000002 0.000450 YES
RMS Force 0.000001 0.000300 YES
Maximum Displacement 0.000007 0.001800 YES
RMS Displacement 0.000005 0.001200 YES</pre>

[[Media:IROBINSON_AMMONIA_OPTIMISATION.LOG]]

===Interactive Diagram===

<jmol><jmolApplet>
<title>ammonia</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>IROBINSON_AMMONIA_OPTIMISATION.LOG</uploadedFileContents>
<script>frame 1.16</script>
</jmolApplet></jmol>

===Vibrations===

[[File:IR_Vibration_Window_Ammonia.PNG]]

{| class="wikitable"
|Number of Modes
|6
|-
|Degenerate Modes
|(2&3) (5&6)
|-
|Bending Vibrations
|1,2,3
|-
|Stretching Vibrations
|4,5,6
|-
|Highly Symmetric Mode
|4
|-
|Umbrella Mode
|1
|-
|Number of bands in an experimental spectrum
|4
|}

===Charge===

{| class="wikitable"
|Nitrogen
|<nowiki>-1.048</nowiki>
|-
|Hydrogen
|0.349
|}

Nitrogen is expected to have a negative charge whilst hydrogen is expected to have a positive charge, because nitrogen is more electronegative than hydrogen so attracts the electrons in the covalent bonds more strongly.

==N2 Molecule==

===Optimisation===

{| class="wikitable"
|Calculation Method
|RB3LYP
|-
|Basis Set
|6-31G(d,p)
|-
|Final Energy (au)
|<nowiki>-109.52412868</nowiki>
|-
|RMS Gradient (au)
|0.00000060
|-
|Point Group
|D*H
|-
|Bond Length
|1.11
|-
|Bond Angle
|180
|}

<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>

===Interactive Diagram===

<jmol><jmolApplet>
<title>ammonia</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>IROBINSON_NITROGEN_OPTIMISATION.LOG</uploadedFileContents>

</jmolApplet></jmol>

===Vibrations===

[[File:IR_Vibration_Window_Nitrogen.PNG]]

==H2 Molecule==

===Optimisation===

{| class="wikitable"
|Calculation Method
|RB3LYP
|-
|Basis Set
|6-31G(d,p)
|-
|Final Energy (au)
|<nowiki>-1.17853935</nowiki>
|-
|RMS Gradient (au)
|0.00003809
|-
|Point Group
|D*H
|-
|Bond Length
|0.743
|-
|Bond Angle
|180
|}

<pre>
Item Value Threshold Converged?
Maximum Force 0.000066 0.000450 YES
RMS Force 0.000066 0.000300 YES
Maximum Displacement 0.000087 0.001800 YES
RMS Displacement 0.000123 0.001200 YES</pre>

===Interactive Diagram===

<jmol><jmolApplet>
<title>ammonia</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>IROBINSON_HYDROGEN_OPTIMISATION.LOG</uploadedFileContents>

</jmolApplet></jmol>

===Vibrations===

[[File:IR_Vibration_Window_Hydrogen.PNG]]

==N2 + 3H2 → 2NH3==

===Reaction Energies (au)===

{| class="wikitable"
|E(NH3)
|<nowiki>-56.55425473</nowiki>
|-
|2*E(NH3)
|<nowiki>-113.1085095</nowiki>
|-
|E(N2)
|<nowiki>-109.52412868</nowiki>
|-
|E(H2)
|<nowiki>-1.17853935</nowiki>
|-
|3*E(H2)
|<nowiki>-3.53561805</nowiki>
|-
|ΔE=2*E(NH3)-[E(N2)+3*E(H2)]
|<nowiki>-0.04876277</nowiki>
|}

===Overall Reaction Energy (KJmol-1)===

{| class="wikitable"
|ΔE
|<nowiki>-64.02</nowiki>
|}

{| class="wikitable"
|Sum of energies of reactants
|Energy of product
|-
|<nowiki>-296838</nowiki>
|<nowiki>-296966</nowiki>
|-
|}

The energy of ammonia is lower than the energies of the molecules from which it was formed, therefore it is more stable than the gaseous reactants.

==ClF==

===Optimisation===

{| class="wikitable"
|Calculation Method
|RB3LYP
|-
|Basis Set
|6-31G(d,p)
|-
|Final Energy (au)
|<nowiki>-559.94269578</nowiki>
|-
|RMS Gradient (au)
|0.00014211
|-
|Point Group
|C*V
|-
|Bond Length
|1.66434
|-
|Bond Angle
|180
|}

<pre>
Item Value Threshold Converged?
Maximum Force 0.000246 0.000450 YES
RMS Force 0.000246 0.000300 YES
Maximum Displacement 0.000433 0.001800 YES
RMS Displacement 0.000613 0.001200 YES</pre>

===Interactive Diagram===

<jmol><jmolApplet>
<title>ammonia</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>IROBINSON_CLF_OPTIMISATION.LOG</uploadedFileContents>

</jmolApplet></jmol>

===Vibrations===

[[File:IR_Vibration_Window_ClF.PNG]]

===Charge===

{| class="wikitable"
|Chlorine
|<nowiki>0.309</nowiki>
|-
|Flurorine
|<nowiki>-0.309</nowiki>
|}

===Molecular Orbitals===

====MO7====
[[File:IR_MO7_ClF.PNG]]

This is the overlap of the bonding 2s valence AOs from each atom. It is occupied. It is fairly deep in energy at -1.21864.

====MO8====
[[File:IR_MO8_ClF.PNG]]

This is the overlap of the 3s valence AO from each the chlorine and the 2p from the fluorine. It is a bonding orbital and it is occupied. It is higher in energy at -0.83311.

====MO9====
[[File:IR_MO9_ClF.PNG]]

This is the combination of the bonding 3s from the chlorine and the 2p from the fluorine. This is an antibonding orbital and it is occupied. It is again higher in energy at -0.52314.

====MO10====
[[File:IR_MO10_ClF.PNG]]

This is the overlap of the 3p and 2p AOs. It is bonding and occupied. It is yet still higher in energy at -0.46713.

====MO12====
[[File:IR_MO12_ClF.PNG]]

This is another combination of the 3p AO from chlorine and the 2p AO from fluorine, but this is antibonding and occupied. It is in the HOMO/LUMO region as the HOMO of the molecule at the energy -0.32855.

2018-03-08T11:25:33Z

Ir616:

Rep:Mod:IR616

2018-03-08T11:24:22Z

Ir616: /* Interactive Diagram */

==NH3 Molecule==

===Optimisation===

{| class="wikitable"
|Calculation Method
|RB3LYP
|-
|Basis Set
|CC-pVDZ
|-
|Final Energy (au)
|<nowiki>-56.55425473</nowiki>
|-
|RMS Gradient (au)
|0.00000088
|-
|Point Group
|C3V
|-
|Bond Length
|1.02
|-
|Bond Angle
|104
|}

<pre>
Item Value Threshold Converged?
Maximum Force 0.000002 0.000450 YES
RMS Force 0.000001 0.000300 YES
Maximum Displacement 0.000007 0.001800 YES
RMS Displacement 0.000005 0.001200 YES</pre>

[[Media:IROBINSON_AMMONIA_OPTIMISATION.LOG]]

===Interactive Diagram===

<jmol><jmolApplet>
<title>ammonia</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>IROBINSON_AMMONIA_OPTIMISATION.LOG</uploadedFileContents>
<script>frame 1.16</script>
</jmolApplet></jmol>

===Vibrations===

[[File:IR_Vibration_Window_Ammonia.PNG]]

{| class="wikitable"
|Number of Modes
|6
|-
|Degenerate Modes
|(2&3) (5&6)
|-
|Bending Vibrations
|1,2,3
|-
|Stretching Vibrations
|4,5,6
|-
|Highly Symmetric Mode
|4
|-
|Umbrella Mode
|1
|-
|Number of bands in an experimental spectrum
|4
|}

===Charge===

{| class="wikitable"
|Nitrogen
|<nowiki>-1.048</nowiki>
|-
|Hydrogen
|0.349
|}

Nitrogen is expected to have a negative charge whilst hydrogen is expected to have a positive charge, because nitrogen is more electronegative than hydrogen so attracts the electrons in the covalent bonds more strongly.

==N2 Molecule==

===Optimisation===

{| class="wikitable"
|Calculation Method
|RB3LYP
|-
|Basis Set
|6-31G(d,p)
|-
|Final Energy (au)
|<nowiki>-109.52412868</nowiki>
|-
|RMS Gradient (au)
|0.00000060
|-
|Point Group
|D*H
|-
|Bond Length
|1.11
|-
|Bond Angle
|180
|}

<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>

===Interactive Diagram===

<jmol><jmolApplet>
<title>ammonia</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>IROBINSON_NITROGEN_OPTIMISATION.LOG</uploadedFileContents>
<script>frame 1.16</script>
</jmolApplet></jmol>

===Vibrations===

[[File:IR_Vibration_Window_Nitrogen.PNG]]

==H2 Molecule==

===Optimisation===

{| class="wikitable"
|Calculation Method
|RB3LYP
|-
|Basis Set
|6-31G(d,p)
|-
|Final Energy (au)
|<nowiki>-1.17853935</nowiki>
|-
|RMS Gradient (au)
|0.00003809
|-
|Point Group
|D*H
|-
|Bond Length
|0.743
|-
|Bond Angle
|180
|}

<pre>
Item Value Threshold Converged?
Maximum Force 0.000066 0.000450 YES
RMS Force 0.000066 0.000300 YES
Maximum Displacement 0.000087 0.001800 YES
RMS Displacement 0.000123 0.001200 YES</pre>

===Interactive Diagram===

<jmol><jmolApplet>
<title>ammonia</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>IROBINSON_HYDROGEN_OPTIMISATION.LOG</uploadedFileContents>
<script>frame 1.16</script>
</jmolApplet></jmol>

===Vibrations===

[[File:IR_Vibration_Window_Hydrogen.PNG]]

==N2 + 3H2 → 2NH3==

===Reaction Energies (au)===

{| class="wikitable"
|E(NH3)
|<nowiki>-56.55425473</nowiki>
|-
|2*E(NH3)
|<nowiki>-113.1085095</nowiki>
|-
|E(N2)
|<nowiki>-109.52412868</nowiki>
|-
|E(H2)
|<nowiki>-1.17853935</nowiki>
|-
|3*E(H2)
|<nowiki>-3.53561805</nowiki>
|-
|ΔE=2*E(NH3)-[E(N2)+3*E(H2)]
|<nowiki>-0.04876277</nowiki>
|}

===Overall Reaction Energy (KJmol-1)===

{| class="wikitable"
|ΔE
|<nowiki>-128.03</nowiki>
|}

{| class="wikitable"
|Sum of energies of reactants
|Energy of product
|-
|<nowiki>-296838</nowiki>
|<nowiki>-296966</nowiki>
|-
|}

The energy of ammonia is lower than the energies of the molecules from which it was formed, therefore it is more stable than the gaseous reactants.

==ClF==

===Optimisation===

{| class="wikitable"
|Calculation Method
|RB3LYP
|-
|Basis Set
|6-31G(d,p)
|-
|Final Energy (au)
|<nowiki>-559.94269578</nowiki>
|-
|RMS Gradient (au)
|0.00014211
|-
|Point Group
|C*V
|-
|Bond Length
|1.66434
|-
|Bond Angle
|180
|}

<pre>
Item Value Threshold Converged?
Maximum Force 0.000246 0.000450 YES
RMS Force 0.000246 0.000300 YES
Maximum Displacement 0.000433 0.001800 YES
RMS Displacement 0.000613 0.001200 YES</pre>

===Vibrations===

[[File:IR_Vibration_Window_ClF.PNG]]

===Charge===

{| class="wikitable"
|Chlorine
|<nowiki>0.309</nowiki>
|-
|Flurorine
|<nowiki>-0.309</nowiki>
|}

===Molecular Orbitals===

====MO7====
[[File:IR_MO7_ClF.PNG]]

This is the overlap of the bonding 2s valence AOs from each atom. It is occupied. It is fairly deep in energy at -1.21864.

====MO8====
[[File:IR_MO8_ClF.PNG]]

This is the overlap of the 3s valence AO from each the chlorine and the 2p from the fluorine. It is a bonding orbital and it is occupied. It is higher in energy at -0.83311.

====MO9====
[[File:IR_MO9_ClF.PNG]]

This is the combination of the bonding 3s from the chlorine and the 2p from the fluorine. This is an antibonding orbital and it is occupied. It is again higher in energy at -0.52314.

====MO10====
[[File:IR_MO10_ClF.PNG]]

This is the overlap of the 3p and 2p AOs. It is bonding and occupied. It is yet still higher in energy at -0.46713.

====MO12====
[[File:IR_MO12_ClF.PNG]]

This is another combination of the 3p AO from chlorine and the 2p AO from fluorine, but this is antibonding and occupied. It is in the HOMO/LUMO region as the HOMO of the molecule at the energy -0.32855.

File:IROBINSON HYDROGEN OPTIMISATION.LOG

2018-03-08T11:24:19Z

Ir616:

Rep:Mod:IR616

2018-03-08T11:23:59Z

Ir616: /* H2 Molecule */

==NH3 Molecule==

===Optimisation===

{| class="wikitable"
|Calculation Method
|RB3LYP
|-
|Basis Set
|CC-pVDZ
|-
|Final Energy (au)
|<nowiki>-56.55425473</nowiki>
|-
|RMS Gradient (au)
|0.00000088
|-
|Point Group
|C3V
|-
|Bond Length
|1.02
|-
|Bond Angle
|104
|}

<pre>
Item Value Threshold Converged?
Maximum Force 0.000002 0.000450 YES
RMS Force 0.000001 0.000300 YES
Maximum Displacement 0.000007 0.001800 YES
RMS Displacement 0.000005 0.001200 YES</pre>

[[Media:IROBINSON_AMMONIA_OPTIMISATION.LOG]]

===Interactive Diagram===

<jmol><jmolApplet>
<title>ammonia</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>IROBINSON_AMMONIA_OPTIMISATION.LOG</uploadedFileContents>
<script>frame 1.16</script>
</jmolApplet></jmol>

===Vibrations===

[[File:IR_Vibration_Window_Ammonia.PNG]]

{| class="wikitable"
|Number of Modes
|6
|-
|Degenerate Modes
|(2&3) (5&6)
|-
|Bending Vibrations
|1,2,3
|-
|Stretching Vibrations
|4,5,6
|-
|Highly Symmetric Mode
|4
|-
|Umbrella Mode
|1
|-
|Number of bands in an experimental spectrum
|4
|}

===Charge===

{| class="wikitable"
|Nitrogen
|<nowiki>-1.048</nowiki>
|-
|Hydrogen
|0.349
|}

Nitrogen is expected to have a negative charge whilst hydrogen is expected to have a positive charge, because nitrogen is more electronegative than hydrogen so attracts the electrons in the covalent bonds more strongly.

==N2 Molecule==

===Optimisation===

{| class="wikitable"
|Calculation Method
|RB3LYP
|-
|Basis Set
|6-31G(d,p)
|-
|Final Energy (au)
|<nowiki>-109.52412868</nowiki>
|-
|RMS Gradient (au)
|0.00000060
|-
|Point Group
|D*H
|-
|Bond Length
|1.11
|-
|Bond Angle
|180
|}

<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>

===Interactive Diagram===

<jmol><jmolApplet>
<title>ammonia</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>IROBINSON_NITROGEN_OPTIMISATION.LOG</uploadedFileContents>
<script>frame 1.16</script>
</jmolApplet></jmol>

===Vibrations===

[[File:IR_Vibration_Window_Nitrogen.PNG]]

==H2 Molecule==

===Optimisation===

{| class="wikitable"
|Calculation Method
|RB3LYP
|-
|Basis Set
|6-31G(d,p)
|-
|Final Energy (au)
|<nowiki>-1.17853935</nowiki>
|-
|RMS Gradient (au)
|0.00003809
|-
|Point Group
|D*H
|-
|Bond Length
|0.743
|-
|Bond Angle
|180
|}

<pre>
Item Value Threshold Converged?
Maximum Force 0.000066 0.000450 YES
RMS Force 0.000066 0.000300 YES
Maximum Displacement 0.000087 0.001800 YES
RMS Displacement 0.000123 0.001200 YES</pre>

===Interactive Diagram===

<jmol><jmolApplet>
<title>ammonia</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>IROBINSON_HYDROGEN_OPTIMISATION.LOG</uploadedFileContents>
<script>frame 1.16</script>
</jmolApplet></jmol>

===Vibrations===

[[File:IR_Vibration_Window_Hydrogen.PNG]]

==N2 + 3H2 → 2NH3==

===Reaction Energies (au)===

{| class="wikitable"
|E(NH3)
|<nowiki>-56.55425473</nowiki>
|-
|2*E(NH3)
|<nowiki>-113.1085095</nowiki>
|-
|E(N2)
|<nowiki>-109.52412868</nowiki>
|-
|E(H2)
|<nowiki>-1.17853935</nowiki>
|-
|3*E(H2)
|<nowiki>-3.53561805</nowiki>
|-
|ΔE=2*E(NH3)-[E(N2)+3*E(H2)]
|<nowiki>-0.04876277</nowiki>
|}

===Overall Reaction Energy (KJmol-1)===

{| class="wikitable"
|ΔE
|<nowiki>-128.03</nowiki>
|}

{| class="wikitable"
|Sum of energies of reactants
|Energy of product
|-
|<nowiki>-296838</nowiki>
|<nowiki>-296966</nowiki>
|-
|}

The energy of ammonia is lower than the energies of the molecules from which it was formed, therefore it is more stable than the gaseous reactants.

==ClF==

===Optimisation===

{| class="wikitable"
|Calculation Method
|RB3LYP
|-
|Basis Set
|6-31G(d,p)
|-
|Final Energy (au)
|<nowiki>-559.94269578</nowiki>
|-
|RMS Gradient (au)
|0.00014211
|-
|Point Group
|C*V
|-
|Bond Length
|1.66434
|-
|Bond Angle
|180
|}

<pre>
Item Value Threshold Converged?
Maximum Force 0.000246 0.000450 YES
RMS Force 0.000246 0.000300 YES
Maximum Displacement 0.000433 0.001800 YES
RMS Displacement 0.000613 0.001200 YES</pre>

===Vibrations===

[[File:IR_Vibration_Window_ClF.PNG]]

===Charge===

{| class="wikitable"
|Chlorine
|<nowiki>0.309</nowiki>
|-
|Flurorine
|<nowiki>-0.309</nowiki>
|}

===Molecular Orbitals===

====MO7====
[[File:IR_MO7_ClF.PNG]]

This is the overlap of the bonding 2s valence AOs from each atom. It is occupied. It is fairly deep in energy at -1.21864.

====MO8====
[[File:IR_MO8_ClF.PNG]]

This is the overlap of the 3s valence AO from each the chlorine and the 2p from the fluorine. It is a bonding orbital and it is occupied. It is higher in energy at -0.83311.

====MO9====
[[File:IR_MO9_ClF.PNG]]

This is the combination of the bonding 3s from the chlorine and the 2p from the fluorine. This is an antibonding orbital and it is occupied. It is again higher in energy at -0.52314.

====MO10====
[[File:IR_MO10_ClF.PNG]]

This is the overlap of the 3p and 2p AOs. It is bonding and occupied. It is yet still higher in energy at -0.46713.

====MO12====
[[File:IR_MO12_ClF.PNG]]

This is another combination of the 3p AO from chlorine and the 2p AO from fluorine, but this is antibonding and occupied. It is in the HOMO/LUMO region as the HOMO of the molecule at the energy -0.32855.

Rep:Mod:IR616

2018-03-08T11:22:45Z

Ir616: /* N2 Molecule */

==NH3 Molecule==

===Optimisation===

{| class="wikitable"
|Calculation Method
|RB3LYP
|-
|Basis Set
|CC-pVDZ
|-
|Final Energy (au)
|<nowiki>-56.55425473</nowiki>
|-
|RMS Gradient (au)
|0.00000088
|-
|Point Group
|C3V
|-
|Bond Length
|1.02
|-
|Bond Angle
|104
|}

<pre>
Item Value Threshold Converged?
Maximum Force 0.000002 0.000450 YES
RMS Force 0.000001 0.000300 YES
Maximum Displacement 0.000007 0.001800 YES
RMS Displacement 0.000005 0.001200 YES</pre>

[[Media:IROBINSON_AMMONIA_OPTIMISATION.LOG]]

===Interactive Diagram===

<jmol><jmolApplet>
<title>ammonia</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>IROBINSON_AMMONIA_OPTIMISATION.LOG</uploadedFileContents>
<script>frame 1.16</script>
</jmolApplet></jmol>

===Vibrations===

[[File:IR_Vibration_Window_Ammonia.PNG]]

{| class="wikitable"
|Number of Modes
|6
|-
|Degenerate Modes
|(2&3) (5&6)
|-
|Bending Vibrations
|1,2,3
|-
|Stretching Vibrations
|4,5,6
|-
|Highly Symmetric Mode
|4
|-
|Umbrella Mode
|1
|-
|Number of bands in an experimental spectrum
|4
|}

===Charge===

{| class="wikitable"
|Nitrogen
|<nowiki>-1.048</nowiki>
|-
|Hydrogen
|0.349
|}

Nitrogen is expected to have a negative charge whilst hydrogen is expected to have a positive charge, because nitrogen is more electronegative than hydrogen so attracts the electrons in the covalent bonds more strongly.

==N2 Molecule==

===Optimisation===

{| class="wikitable"
|Calculation Method
|RB3LYP
|-
|Basis Set
|6-31G(d,p)
|-
|Final Energy (au)
|<nowiki>-109.52412868</nowiki>
|-
|RMS Gradient (au)
|0.00000060
|-
|Point Group
|D*H
|-
|Bond Length
|1.11
|-
|Bond Angle
|180
|}

<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>

===Interactive Diagram===

<jmol><jmolApplet>
<title>ammonia</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>IROBINSON_NITROGEN_OPTIMISATION.LOG</uploadedFileContents>
<script>frame 1.16</script>
</jmolApplet></jmol>

===Vibrations===

[[File:IR_Vibration_Window_Nitrogen.PNG]]

==H2 Molecule==

===Optimisation===

{| class="wikitable"
|Calculation Method
|RB3LYP
|-
|Basis Set
|6-31G(d,p)
|-
|Final Energy (au)
|<nowiki>-1.17853935</nowiki>
|-
|RMS Gradient (au)
|0.00003809
|-
|Point Group
|D*H
|-
|Bond Length
|0.743
|-
|Bond Angle
|180
|}

<pre>
Item Value Threshold Converged?
Maximum Force 0.000066 0.000450 YES
RMS Force 0.000066 0.000300 YES
Maximum Displacement 0.000087 0.001800 YES
RMS Displacement 0.000123 0.001200 YES</pre>

===Vibrations===

[[File:IR_Vibration_Window_Hydrogen.PNG]]

==N2 + 3H2 → 2NH3==

===Reaction Energies (au)===

{| class="wikitable"
|E(NH3)
|<nowiki>-56.55425473</nowiki>
|-
|2*E(NH3)
|<nowiki>-113.1085095</nowiki>
|-
|E(N2)
|<nowiki>-109.52412868</nowiki>
|-
|E(H2)
|<nowiki>-1.17853935</nowiki>
|-
|3*E(H2)
|<nowiki>-3.53561805</nowiki>
|-
|ΔE=2*E(NH3)-[E(N2)+3*E(H2)]
|<nowiki>-0.04876277</nowiki>
|}

===Overall Reaction Energy (KJmol-1)===

{| class="wikitable"
|ΔE
|<nowiki>-128.03</nowiki>
|}

{| class="wikitable"
|Sum of energies of reactants
|Energy of product
|-
|<nowiki>-296838</nowiki>
|<nowiki>-296966</nowiki>
|-
|}

The energy of ammonia is lower than the energies of the molecules from which it was formed, therefore it is more stable than the gaseous reactants.

==ClF==

===Optimisation===

{| class="wikitable"
|Calculation Method
|RB3LYP
|-
|Basis Set
|6-31G(d,p)
|-
|Final Energy (au)
|<nowiki>-559.94269578</nowiki>
|-
|RMS Gradient (au)
|0.00014211
|-
|Point Group
|C*V
|-
|Bond Length
|1.66434
|-
|Bond Angle
|180
|}

<pre>
Item Value Threshold Converged?
Maximum Force 0.000246 0.000450 YES
RMS Force 0.000246 0.000300 YES
Maximum Displacement 0.000433 0.001800 YES
RMS Displacement 0.000613 0.001200 YES</pre>

===Vibrations===

[[File:IR_Vibration_Window_ClF.PNG]]

===Charge===

{| class="wikitable"
|Chlorine
|<nowiki>0.309</nowiki>
|-
|Flurorine
|<nowiki>-0.309</nowiki>
|}

===Molecular Orbitals===

====MO7====
[[File:IR_MO7_ClF.PNG]]

This is the overlap of the bonding 2s valence AOs from each atom. It is occupied. It is fairly deep in energy at -1.21864.

====MO8====
[[File:IR_MO8_ClF.PNG]]

This is the overlap of the 3s valence AO from each the chlorine and the 2p from the fluorine. It is a bonding orbital and it is occupied. It is higher in energy at -0.83311.

====MO9====
[[File:IR_MO9_ClF.PNG]]

This is the combination of the bonding 3s from the chlorine and the 2p from the fluorine. This is an antibonding orbital and it is occupied. It is again higher in energy at -0.52314.

====MO10====
[[File:IR_MO10_ClF.PNG]]

This is the overlap of the 3p and 2p AOs. It is bonding and occupied. It is yet still higher in energy at -0.46713.

====MO12====
[[File:IR_MO12_ClF.PNG]]

This is another combination of the 3p AO from chlorine and the 2p AO from fluorine, but this is antibonding and occupied. It is in the HOMO/LUMO region as the HOMO of the molecule at the energy -0.32855.