==NH3==

Calculation Method: RB3LYP

Basis Set: 6-31G(d,p)

Final Energy:-56.55776873

Point Group: C3v

HNH Bond Angle : 105.741

NH Bond Length:1.01798
<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
Predicted change in Energy=-5.986301D-10
Optimization completed.
-- Stationary point found.
</pre>

<jmol><jmolApplet>
<title>NH3</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>SSCRIPPS NH3 OPTIMISATION.LOG</uploadedFileContents>
</jmolApplet></jmol>

[[Media:SSCRIPPS NH3 OPTIMISATION.LOG]]

[[File:Sjs NH3.PNG]]

From the 3N-6 rule there are 6 expected vibrational modes. The two asymmetric bending modes are degenerate (2 and 3), as are two asymmetric stretches (5 and 6). 1 is a bending (umbrella) vibration and 4 is a symmetric stretch. Given the degeneracy there would be 4 bands in an experimental spectrum of gaseous ammonia.

The nitrogen's charge was calculated to be -1.123 and the hydrogens' +0.375. Since nitrogen is more electronegative than hydrogen it is expected that it would have a negative charge, and the hydrogens positive. The overall molecule should be neutral. Which are all consistent with the calculations.

==N2==

Calculation Method: RB3LYP

Basis Set: 6-31G(d,p)

Final Energy:-109.52412868

Point Group: D∞h

<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
Predicted change in Energy=-3.401001D-13
Optimization completed.
-- Stationary point found.
</pre>

<jmol><jmolApplet>
<title>N2</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>SSCRIPPS N2 OPTIMISATION.LOG</uploadedFileContents>
</jmolApplet></jmol>

[[Media:SSCRIPPS N2 OPTIMISATION.LOG]]

[[File:Sjs N2.PNG]]

==H2==

Calculation Method: RB3LYP

Basis Set: 6-31G(d,p)

Final Energy:-1.17853936

Point Group: D∞h

<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
Predicted change in Energy=-1.164080D-13
Optimization completed.
-- Stationary point found.
</pre>

<jmol><jmolApplet>
<title>H2</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>SSCRIPPS H2 OPTIMISATION.LOG</uploadedFileContents>
</jmolApplet></jmol>

[[Media:SSCRIPPS H2 OPTIMISATION.LOG]]

[[File:Sjs H2.PNG]]

==Reactivity==
<pre>
E(NH3)= -56.55776873
2*E(NH3)= -113.1155376
E(N2)= -109.52412868
E(H2)= -1.17853936
3*E(H2)= -3.53561808
ΔE=2*E(NH3)-[E(N2)+3*E(H2)]= -0.05579092
</pre>
-146.47906 kJ/mol

As the energy change is negative, ammonia is more stable than the reactants.

=S2=

==Singlet==

Calculation Method: RB3LYP

Basis Set: 6-31G(d,p)

Final Energy: -796.32599779

Point Group: D∞h

<pre>
Item Value Threshold Converged?
Maximum Force 0.000006 0.000450 YES
RMS Force 0.000006 0.000300 YES
Maximum Displacement 0.000011 0.001800 YES
RMS Displacement 0.000016 0.001200 YES
Predicted change in Energy=-7.077694D-11
Optimization completed.
-- Stationary point found.
</pre>

<jmol><jmolApplet>
<title>S2</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>SSCRIPPS S2 OPTIMISATION.LOG</uploadedFileContents>
</jmolApplet></jmol>

[[Media:SSCRIPPS S2 OPTIMISATION.LOG]]

[[File:Sjs S2.PNG]]

There is only one vibrational mode as the molecule is linear and can therefore only vibrate symmetrically.
Since the diatomic molecule is homonuclear there are no charges.

When run as a singlet - suggests the HOMO to be a doubly occupied π* formed from 3p overlap, and the LUMO to be the orthogonal π*. GaussView calculates the π and π* orbitals from 3p AOs to all be of different energies i.e. no degeneracy is shown.

''HOMO/LUMO'' [[File:Sjs s2 HOMO.PNG]]

For the deep in energy orbitals - from 2p overlap - the orbitals are so small and contracted they effectively do not interact at all, hence GaussView is unable to assign accurate values.

This leads to a calculated (increasing) energy ordering, for the non-bonding 2p interactions, of sideways in phase, sideways out of phase, end-on-end in phase, end-on-end out of phase, sideways in phase, sideways out of phase.

'''Highest Energy'''

''sideways out of phase'' [[File:Sjs s2 side out.PNG]]

''sideways in phase'' [[File:Sjs S2 5.PNG]]

''end-on-end out of phase'' [[File:Sjs s2 end out.PNG]]

''end-on-end in phase'' [[File:Sjs s2 end in.PNG]]

==Triplet==

Calculation Method: RB3LYP

Basis Set: 6-31G(d,p)

Final Energy: -796.36288994

Point Group: D∞h

[[Media:SJS S2 TRIPLET.LOG]]
<pre>
Item Value Threshold Converged?
Maximum Force 0.000006 0.000450 YES
RMS Force 0.000006 0.000300 YES
Maximum Displacement 0.000010 0.001800 YES
RMS Displacement 0.000014 0.001200 YES
Predicted change in Energy=-5.867929D-11
Optimization completed.
-- Stationary point found.
</pre>

[[File:Sjs triplet vib.PNG]]

Running calculations again as a triplet yields a different ordering of deep energy orbitals and gives expected degeneracy.

In increasing energy the 2p ordering is given as end-on-end in phase, end-on-end out of phase, two degenerate sideways in phase, two degenerate sideways out of phase.

The HOMO is the two degenerate π* orbitals , which are both singly occupied, so S2 is paramagnetic.

''LUMO 3pσu*'' [[File:Sjs triplet LUMO.PNG]]

''HOMO 3pπg*'' [[File:Sjs s2 HOMO.PNG]]

The is HOMO is singly occupied so reduces the bond order, by counteracting to an extent,but not completely, the energy gain from the filled 3pπu orbitals.
As the LUMO is unoccupied it makes no contributions to bonding except that in conjunction with the incompletely filled HOMO means the molecule has overall bonding interactions.

''Deep energy orbital - 3sσg'' [[File:Sjs s2 triplet sigma.PNG]]

''Deep energy orbital - 3sσu*'' [[File:Sjs s2 sigma star.PNG]]

These orbitals overall makes no contribution to bonding as they are both fully occupied and energy gain from the σg bonding orbital is cancelled out by the σu* antibonding orbital..

File:Sjs triplet vib.PNG

2018-03-16T09:25:01Z

Sjs2117:

IMM2 01333017

2018-03-16T09:24:07Z

Sjs2117:

==NH3==

Calculation Method: RB3LYP

Basis Set: 6-31G(d,p)

Final Energy:-56.55776873

Point Group: C3v

HNH Bond Angle : 105.741

NH Bond Length:1.01798
<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
Predicted change in Energy=-5.986301D-10
Optimization completed.
-- Stationary point found.
</pre>

<jmol><jmolApplet>
<title>NH3</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>SSCRIPPS NH3 OPTIMISATION.LOG</uploadedFileContents>
</jmolApplet></jmol>

[[Media:SSCRIPPS NH3 OPTIMISATION.LOG]]

[[File:Sjs NH3.PNG]]

From the 3N-6 rule there are 6 expected vibrational modes. The two asymmetric bending modes are degenerate (2 and 3), as are two asymmetric stretches (5 and 6). 1 is a bending (umbrella) vibration and 4 is a symmetric stretch. Given the degeneracy there would be 4 bands in an experimental spectrum of gaseous ammonia.

The nitrogen's charge was calculated to be -1.123 and the hydrogens' +0.375. Since nitrogen is more electronegative than hydrogen it is expected that it would have a negative charge, and the hydrogens positive. The overall molecule should be neutral. Which are all consistent with the calculations.

==N2==

Calculation Method: RB3LYP

Basis Set: 6-31G(d,p)

Final Energy:-109.52412868

Point Group: D∞h

<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
Predicted change in Energy=-3.401001D-13
Optimization completed.
-- Stationary point found.
</pre>

<jmol><jmolApplet>
<title>N2</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>SSCRIPPS N2 OPTIMISATION.LOG</uploadedFileContents>
</jmolApplet></jmol>

[[Media:SSCRIPPS N2 OPTIMISATION.LOG]]

[[File:Sjs N2.PNG]]

==H2==

Calculation Method: RB3LYP

Basis Set: 6-31G(d,p)

Final Energy:-1.17853936

Point Group: D∞h

<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
Predicted change in Energy=-1.164080D-13
Optimization completed.
-- Stationary point found.
</pre>

<jmol><jmolApplet>
<title>H2</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>SSCRIPPS H2 OPTIMISATION.LOG</uploadedFileContents>
</jmolApplet></jmol>

[[Media:SSCRIPPS H2 OPTIMISATION.LOG]]

[[File:Sjs H2.PNG]]

==Reactivity==
<pre>
E(NH3)= -56.55776873
2*E(NH3)= -113.1155376
E(N2)= -109.52412868
E(H2)= -1.17853936
3*E(H2)= -3.53561808
ΔE=2*E(NH3)-[E(N2)+3*E(H2)]= -0.05579092
</pre>
-146.47906 kJ/mol

As the energy change is negative, ammonia is more stable than the reactants.

==S2==

===Singlet===

Calculation Method: RB3LYP

Basis Set: 6-31G(d,p)

Final Energy: -796.32599779

Point Group: D∞h

<pre>
Item Value Threshold Converged?
Maximum Force 0.000006 0.000450 YES
RMS Force 0.000006 0.000300 YES
Maximum Displacement 0.000011 0.001800 YES
RMS Displacement 0.000016 0.001200 YES
Predicted change in Energy=-7.077694D-11
Optimization completed.
-- Stationary point found.
</pre>

<jmol><jmolApplet>
<title>S2</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>SSCRIPPS S2 OPTIMISATION.LOG</uploadedFileContents>
</jmolApplet></jmol>

[[Media:SSCRIPPS S2 OPTIMISATION.LOG]]

[[File:Sjs S2.PNG]]

There is only one vibrational mode as the molecule is linear and can therefore only vibrate symmetrically.
Since the diatomic molecule is homonuclear there are no charges.

When run as a singlet - suggests the HOMO to be a doubly occupied π* formed from 3p overlap, and the LUMO to be the orthogonal π*. GaussView calculates the π and π* orbitals from 3p AOs to all be of different energies i.e. no degeneracy is shown.

''HOMO/LUMO'' [[File:Sjs s2 HOMO.PNG]]

For the deep in energy orbitals - from 2p overlap - the orbitals are so small and contracted they effectively do not interact at all, hence GaussView is unable to assign accurate values.

This leads to a calculated (increasing) energy ordering, for the non-bonding 2p interactions, of sideways in phase, sideways out of phase, end-on-end in phase, end-on-end out of phase, sideways in phase, sideways out of phase.

'''Highest Energy'''

''sideways out of phase'' [[File:Sjs s2 side out.PNG]]

''sideways in phase'' [[File:Sjs S2 5.PNG]]

''end-on-end out of phase'' [[File:Sjs s2 end out.PNG]]

''end-on-end in phase'' [[File:Sjs s2 end in.PNG]]

===Triplet===

Calculation Method: RB3LYP

Basis Set: 6-31G(d,p)

Final Energy: -796.36288994

Point Group: D∞h

[[Media:SJS S2 TRIPLET.LOG]]
<pre>
Item Value Threshold Converged?
Maximum Force 0.000006 0.000450 YES
RMS Force 0.000006 0.000300 YES
Maximum Displacement 0.000010 0.001800 YES
RMS Displacement 0.000014 0.001200 YES
Predicted change in Energy=-5.867929D-11
Optimization completed.
-- Stationary point found.
</pre>

Running calculations again as a triplet yields a different ordering of deep energy orbitals and gives expected degeneracy.

In increasing energy the 2p ordering is given as end-on-end in phase, end-on-end out of phase, two degenerate sideways in phase, two degenerate sideways out of phase.

The HOMO is the two degenerate π* orbitals , which are both singly occupied, so S2 is paramagnetic.

''LUMO 3pσu*'' [[File:Sjs triplet LUMO.PNG]]

''HOMO 3pπg*'' [[File:Sjs s2 HOMO.PNG]]

The is HOMO is singly occupied so reduces the bond order, by counteracting to an extent,but not completely, the energy gain from the filled 3pπu orbitals.
As the LUMO is unoccupied it makes no contributions to bonding except that in conjunction with the incompletely filled HOMO means the molecule has overall bonding interactions.

''Deep energy orbital - 3sσg'' [[File:Sjs s2 triplet sigma.PNG]]

''Deep energy orbital - 3sσu*'' [[File:Sjs s2 sigma star.PNG]]

These orbitals overall makes no contribution to bonding as they are both fully occupied and energy gain from the σg bonding orbital is cancelled out by the σu* antibonding orbital..

IMM2 01333017

2018-03-16T09:19:28Z

2018-03-16T09:05:34Z

Sjs2117: /* Triplet */

==NH3==

Calculation Method: RB3LYP

Basis Set: 6-31G(d,p)

Final Energy:-56.55776873

Point Group: C3v

HNH Bond Angle : 105.741

NH Bond Length:1.01798
<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
Predicted change in Energy=-5.986301D-10
Optimization completed.
-- Stationary point found.
</pre>

<jmol><jmolApplet>
<title>NH3</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>SSCRIPPS NH3 OPTIMISATION.LOG</uploadedFileContents>
</jmolApplet></jmol>

[[Media:SSCRIPPS NH3 OPTIMISATION.LOG]]

[[File:Sjs NH3.PNG]]

From the 3N-6 rule there are 6 expected vibrational modes. The two asymmetric bending modes are degenerate (2 and 3), as are two asymmetric stretches (5 and 6). 1 is a bending (umbrella) vibration and 4 is a symmetric stretch. Given the degeneracy there would be 4 bands in an experimental spectrum of gaseous ammonia.

The nitrogen's charge was calculated to be -1.123 and the hydrogens' +0.375. Since nitrogen is more electronegative than hydrogen it is expected that it would have a negative charge, and the hydrogens positive. The overall molecule should be neutral. Which are all consistent with the calculations.

==N2==

Calculation Method: RB3LYP

Basis Set: 6-31G(d,p)

Final Energy:-109.52412868

Point Group: D∞h

<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
Predicted change in Energy=-3.401001D-13
Optimization completed.
-- Stationary point found.
</pre>

<jmol><jmolApplet>
<title>N2</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>SSCRIPPS N2 OPTIMISATION.LOG</uploadedFileContents>
</jmolApplet></jmol>

[[Media:SSCRIPPS N2 OPTIMISATION.LOG]]

[[File:Sjs N2.PNG]]

==H2==

Calculation Method: RB3LYP

Basis Set: 6-31G(d,p)

Final Energy:-1.17853936

Point Group: D∞h

<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
Predicted change in Energy=-1.164080D-13
Optimization completed.
-- Stationary point found.
</pre>

<jmol><jmolApplet>
<title>H2</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>SSCRIPPS H2 OPTIMISATION.LOG</uploadedFileContents>
</jmolApplet></jmol>

[[Media:SSCRIPPS H2 OPTIMISATION.LOG]]

[[File:Sjs H2.PNG]]

==Reactivity==
<pre>
E(NH3)= -56.55776873
2*E(NH3)= -113.1155376
E(N2)= -109.52412868
E(H2)= -1.17853936
3*E(H2)= -3.53561808
ΔE=2*E(NH3)-[E(N2)+3*E(H2)]= -0.05579092
</pre>
-146.47906 kJ/mol

As the energy change is negative, ammonia is more stable than the reactants.

==S2==

Calculation Method: RB3LYP

Basis Set: 6-31G(d,p)

Final Energy: -796.32599779

Point Group: D∞h

<pre>
Item Value Threshold Converged?
Maximum Force 0.000006 0.000450 YES
RMS Force 0.000006 0.000300 YES
Maximum Displacement 0.000011 0.001800 YES
RMS Displacement 0.000016 0.001200 YES
Predicted change in Energy=-7.077694D-11
Optimization completed.
-- Stationary point found.
</pre>

<jmol><jmolApplet>
<title>S2</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>SSCRIPPS S2 OPTIMISATION.LOG</uploadedFileContents>
</jmolApplet></jmol>

[[Media:SSCRIPPS S2 OPTIMISATION.LOG]]

[[File:Sjs S2.PNG]]

There is only one vibrational mode as the molecule is linear and can therefore only vibrate symmetrically.
Since the diatomic molecule is homonuclear there are no charges.

=S2 Molecular Orbitals=

===Singlet===
When run as a singlet - suggests the HOMO to be a doubly occupied π* formed from 3p overlap, and the LUMO to be the orthogonal π*. GaussView calculates the π and π* orbitals from 3p AOs to all be of different energies i.e. no degeneracy is shown.

''HOMO/LUMO'' [[File:Sjs s2 HOMO.PNG]]

For the deep in energy orbitals - from 2p overlap - the orbitals are so small and contracted they effectively do not interact at all, hence GaussView is unable to assign accurate values. This leads to a calculated (increasing) energy ordering, for the non-bonding 2p interactions, of sideways in phase, sideways out of phase, end-on-end in phase, end-on-end out of phase, sideways in phase, sideways out of phase.

'''Highest Energy'''

''sideways out of phase'' [[File:Sjs s2 side out.PNG]]

''sideways in phase'' [[File:Sjs S2 5.PNG]]

''end-on-end out of phase'' [[File:Sjs s2 end out.PNG]]

''end-on-end in phase'' [[File:Sjs s2 end in.PNG]]

===Triplet===

[[Media:SJS S2 TRIPLET.LOG]]
<pre>
Item Value Threshold Converged?
Maximum Force 0.000006 0.000450 YES
RMS Force 0.000006 0.000300 YES
Maximum Displacement 0.000010 0.001800 YES
RMS Displacement 0.000014 0.001200 YES
Predicted change in Energy=-5.867929D-11
Optimization completed.
-- Stationary point found.
</pre>

Running calculations again as a triplet yields a different ordering of deep energy orbitals and gives expected degeneracy.

In increasing energy the 2p ordering is given as end-on-end in phase, end-on-end out of phase, two degenerate sideways in phase, two degenerate sideways out of phase.

The HOMO is the two degenerate π* orbitals , which are both singly occupied, so S2 is paramagnetic.

''LUMO 3pσu*'' [[File:Sjs triplet LUMO.PNG]]

''HOMO 3pπg*'' [[File:Sjs s2 HOMO.PNG]]

ake a snapshot of 5 MOs that you find interesting include them in your wiki. Include a few sentences describing the character of your chosen MOs. For example, what AOs contribute to the MO? Is the MO bondng, antibonding or a mixture. Is the MO deep in energy, in the HOMO/LUMO region or high in energy? Is the MO occupied or unoccupied? What effect will your MOs have on bonding?
check that you have all the items required (as described in Parts 1-3)

The is HOMO is singly occupied so reduces the bond order, by counteracting to an extent,but not completely, the energy gain from the filled 3pπu orbitals.
As the LUMO is unoccupied it makes no contributions to bonding except that in conjunction with the incompletely filled HOMO means the molecule has overall bonding interactions.

IMM2 01333017

2018-03-15T12:06:13Z

Sjs2117: /* Triplet */

==NH3==

Calculation Method: RB3LYP

Basis Set: 6-31G(d,p)

Final Energy:-56.55776873

Point Group: C3v

HNH Bond Angle : 105.741

NH Bond Length:1.01798
<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
Predicted change in Energy=-5.986301D-10
Optimization completed.
-- Stationary point found.
</pre>

<jmol><jmolApplet>
<title>NH3</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>SSCRIPPS NH3 OPTIMISATION.LOG</uploadedFileContents>
</jmolApplet></jmol>

[[Media:SSCRIPPS NH3 OPTIMISATION.LOG]]

[[File:Sjs NH3.PNG]]

From the 3N-6 rule there are 6 expected vibrational modes. The two asymmetric bending modes are degenerate (2 and 3), as are two asymmetric stretches (5 and 6). 1 is a bending (umbrella) vibration and 4 is a symmetric stretch. Given the degeneracy there would be 4 bands in an experimental spectrum of gaseous ammonia.

The nitrogen's charge was calculated to be -1.123 and the hydrogens' +0.375. Since nitrogen is more electronegative than hydrogen it is expected that it would have a negative charge, and the hydrogens positive. The overall molecule should be neutral. Which are all consistent with the calculations.

==N2==

Calculation Method: RB3LYP

Basis Set: 6-31G(d,p)

Final Energy:-109.52412868

Point Group: D∞h

<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
Predicted change in Energy=-3.401001D-13
Optimization completed.
-- Stationary point found.
</pre>

<jmol><jmolApplet>
<title>N2</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>SSCRIPPS N2 OPTIMISATION.LOG</uploadedFileContents>
</jmolApplet></jmol>

[[Media:SSCRIPPS N2 OPTIMISATION.LOG]]

[[File:Sjs N2.PNG]]

==H2==

Calculation Method: RB3LYP

Basis Set: 6-31G(d,p)

Final Energy:-1.17853936

Point Group: D∞h

<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
Predicted change in Energy=-1.164080D-13
Optimization completed.
-- Stationary point found.
</pre>

<jmol><jmolApplet>
<title>H2</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>SSCRIPPS H2 OPTIMISATION.LOG</uploadedFileContents>
</jmolApplet></jmol>

[[Media:SSCRIPPS H2 OPTIMISATION.LOG]]

[[File:Sjs H2.PNG]]

==Reactivity==
<pre>
E(NH3)= -56.55776873
2*E(NH3)= -113.1155376
E(N2)= -109.52412868
E(H2)= -1.17853936
3*E(H2)= -3.53561808
ΔE=2*E(NH3)-[E(N2)+3*E(H2)]= -0.05579092
</pre>
-146.47906 kJ/mol

As the energy change is negative, ammonia is more stable than the reactants.

==S2==

Calculation Method: RB3LYP

Basis Set: 6-31G(d,p)

Final Energy: -796.32599779

Point Group: D∞h

<pre>
Item Value Threshold Converged?
Maximum Force 0.000006 0.000450 YES
RMS Force 0.000006 0.000300 YES
Maximum Displacement 0.000011 0.001800 YES
RMS Displacement 0.000016 0.001200 YES
Predicted change in Energy=-7.077694D-11
Optimization completed.
-- Stationary point found.
</pre>

<jmol><jmolApplet>
<title>S2</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>SSCRIPPS S2 OPTIMISATION.LOG</uploadedFileContents>
</jmolApplet></jmol>

[[Media:SSCRIPPS S2 OPTIMISATION.LOG]]

[[File:Sjs S2.PNG]]

There is only one vibrational mode as the molecule is linear and can therefore only vibrate symmetrically.
Since the diatomic molecule is homonuclear there are no charges.

=S2 Molecular Orbitals=

===Singlet===
When run as a singlet - suggests the HOMO to be a doubly occupied π* formed from 3p overlap, and the LUMO to be the orthogonal π*. GaussView calculates the π and π* orbitals from 3p AOs to all be of different energies i.e. no degeneracy is shown.

''HOMO/LUMO'' [[File:Sjs s2 HOMO.PNG]]

For the deep in energy orbitals - from 2p overlap - the orbitals are so small and contracted they effectively do not interact at all, hence GaussView is unable to assign accurate values. This leads to a calculated (increasing) energy ordering, for the non-bonding 2p interactions, of sideways in phase, sideways out of phase, end-on-end in phase, end-on-end out of phase, sideways in phase, sideways out of phase.

'''Highest Energy'''

''sideways out of phase'' [[File:Sjs s2 side out.PNG]]

''sideways in phase'' [[File:Sjs S2 5.PNG]]

''end-on-end out of phase'' [[File:Sjs s2 end out.PNG]]

''end-on-end in phase'' [[File:Sjs s2 end in.PNG]]

===Triplet===

[[Media:SJS S2 TRIPLET.LOG]]
<pre>
Item Value Threshold Converged?
Maximum Force 0.000006 0.000450 YES
RMS Force 0.000006 0.000300 YES
Maximum Displacement 0.000010 0.001800 YES
RMS Displacement 0.000014 0.001200 YES
Predicted change in Energy=-5.867929D-11
Optimization completed.
-- Stationary point found.
</pre>

Running calculations again as a triplet yields a different ordering of deep energy orbitals and gives expected degeneracy.

In increasing energy the 2p ordering is given as end-on-end in phase, end-on-end out of phase, two degenerate sideways in phase, two degenerate sideways out of phase.

The HOMO is the two degenerate π* orbitals , which are both singly occupied, formed from 3p AOs. So S2 is paramagnetic.
The S2 LUMO is the σ* orbital from 3p overlap.

''LUMO'' [[File:Sjs triplet LUMO.PNG]]

''HOMO'' [[File:Sjs s2 HOMO.PNG]]

IMM2 01333017

2018-03-15T12:03:25Z

Sjs2117:

==NH3==

Calculation Method: RB3LYP

Basis Set: 6-31G(d,p)

Final Energy:-56.55776873

Point Group: C3v

HNH Bond Angle : 105.741

NH Bond Length:1.01798
<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
Predicted change in Energy=-5.986301D-10
Optimization completed.
-- Stationary point found.
</pre>

<jmol><jmolApplet>
<title>NH3</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>SSCRIPPS NH3 OPTIMISATION.LOG</uploadedFileContents>
</jmolApplet></jmol>

[[Media:SSCRIPPS NH3 OPTIMISATION.LOG]]

[[File:Sjs NH3.PNG]]

From the 3N-6 rule there are 6 expected vibrational modes. The two asymmetric bending modes are degenerate (2 and 3), as are two asymmetric stretches (5 and 6). 1 is a bending (umbrella) vibration and 4 is a symmetric stretch. Given the degeneracy there would be 4 bands in an experimental spectrum of gaseous ammonia.

The nitrogen's charge was calculated to be -1.123 and the hydrogens' +0.375. Since nitrogen is more electronegative than hydrogen it is expected that it would have a negative charge, and the hydrogens positive. The overall molecule should be neutral. Which are all consistent with the calculations.

==N2==

Calculation Method: RB3LYP

Basis Set: 6-31G(d,p)

Final Energy:-109.52412868

Point Group: D∞h

<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
Predicted change in Energy=-3.401001D-13
Optimization completed.
-- Stationary point found.
</pre>

<jmol><jmolApplet>
<title>N2</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>SSCRIPPS N2 OPTIMISATION.LOG</uploadedFileContents>
</jmolApplet></jmol>

[[Media:SSCRIPPS N2 OPTIMISATION.LOG]]

[[File:Sjs N2.PNG]]

==H2==

Calculation Method: RB3LYP

Basis Set: 6-31G(d,p)

Final Energy:-1.17853936

Point Group: D∞h

<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
Predicted change in Energy=-1.164080D-13
Optimization completed.
-- Stationary point found.
</pre>

<jmol><jmolApplet>
<title>H2</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>SSCRIPPS H2 OPTIMISATION.LOG</uploadedFileContents>
</jmolApplet></jmol>

[[Media:SSCRIPPS H2 OPTIMISATION.LOG]]

[[File:Sjs H2.PNG]]

==Reactivity==
<pre>
E(NH3)= -56.55776873
2*E(NH3)= -113.1155376
E(N2)= -109.52412868
E(H2)= -1.17853936
3*E(H2)= -3.53561808
ΔE=2*E(NH3)-[E(N2)+3*E(H2)]= -0.05579092
</pre>
-146.47906 kJ/mol

As the energy change is negative, ammonia is more stable than the reactants.

==S2==

Calculation Method: RB3LYP

Basis Set: 6-31G(d,p)

Final Energy: -796.32599779

Point Group: D∞h

<pre>
Item Value Threshold Converged?
Maximum Force 0.000006 0.000450 YES
RMS Force 0.000006 0.000300 YES
Maximum Displacement 0.000011 0.001800 YES
RMS Displacement 0.000016 0.001200 YES
Predicted change in Energy=-7.077694D-11
Optimization completed.
-- Stationary point found.
</pre>

<jmol><jmolApplet>
<title>S2</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>SSCRIPPS S2 OPTIMISATION.LOG</uploadedFileContents>
</jmolApplet></jmol>

[[Media:SSCRIPPS S2 OPTIMISATION.LOG]]

[[File:Sjs S2.PNG]]

There is only one vibrational mode as the molecule is linear and can therefore only vibrate symmetrically.
Since the diatomic molecule is homonuclear there are no charges.

=S2 Molecular Orbitals=

===Singlet===
When run as a singlet - suggests the HOMO to be a doubly occupied π* formed from 3p overlap, and the LUMO to be the orthogonal π*. GaussView calculates the π and π* orbitals from 3p AOs to all be of different energies i.e. no degeneracy is shown.

''HOMO/LUMO'' [[File:Sjs s2 HOMO.PNG]]

For the deep in energy orbitals - from 2p overlap - the orbitals are so small and contracted they effectively do not interact at all, hence GaussView is unable to assign accurate values. This leads to a calculated (increasing) energy ordering, for the non-bonding 2p interactions, of sideways in phase, sideways out of phase, end-on-end in phase, end-on-end out of phase, sideways in phase, sideways out of phase.

'''Highest Energy'''

''sideways out of phase'' [[File:Sjs s2 side out.PNG]]

''sideways in phase'' [[File:Sjs S2 5.PNG]]

''end-on-end out of phase'' [[File:Sjs s2 end out.PNG]]

''end-on-end in phase'' [[File:Sjs s2 end in.PNG]]

===Triplet===

[[Media:SJS S2 TRIPLET.LOG]]

Running calculations again as a triplet yields a different ordering of deep energy orbitals and gives expected degeneracy.

In increasing energy the 2p ordering is given as end-on-end in phase, end-on-end out of phase, two degenerate sideways in phase, two degenerate sideways out of phase.

The HOMO is the two degenerate π* orbitals , which are both singly occupied, formed from 3p AOs. So S2 is paramagnetic.
The S2 LUMO is the σ* orbital from 3p overlap.

''LUMO'' [[File:Sjs triplet LUMO.PNG]]

''HOMO'' [[File:Sjs s2 HOMO.PNG]]

IMM2 01333017

2018-03-15T12:02:52Z

Sjs2117: /* Triplet */

==NH3==

Calculation Method: RB3LYP

Basis Set: 6-31G(d,p)

Final Energy:-56.55776873

Point Group: C3v

HNH Bond Angle : 105.741

NH Bond Length:1.01798
<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
Predicted change in Energy=-5.986301D-10
Optimization completed.
-- Stationary point found.
</pre>

<jmol><jmolApplet>
<title>NH3</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>SSCRIPPS NH3 OPTIMISATION.LOG</uploadedFileContents>
</jmolApplet></jmol>

[[Media:SSCRIPPS NH3 OPTIMISATION.LOG]]

[[File:Sjs NH3.PNG]]

From the 3N-6 rule there are 6 expected vibrational modes. The two asymmetric bending modes are degenerate (2 and 3), as are two asymmetric stretches (5 and 6). 1 is a bending (umbrella) vibration and 4 is a symmetric stretch. Given the degeneracy there would be 4 bands in an experimental spectrum of gaseous ammonia.

The nitrogen's charge was calculated to be -1.123 and the hydrogens' +0.375. Since nitrogen is more electronegative than hydrogen it is expected that it would have a negative charge, and the hydrogens positive. The overall molecule should be neutral. Which are all consistent with the calculations.

==N2==

Calculation Method: RB3LYP

Basis Set: 6-31G(d,p)

Final Energy:-109.52412868

Point Group: D∞h

<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
Predicted change in Energy=-3.401001D-13
Optimization completed.
-- Stationary point found.
</pre>

<jmol><jmolApplet>
<title>N2</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>SSCRIPPS N2 OPTIMISATION.LOG</uploadedFileContents>
</jmolApplet></jmol>

[[Media:SSCRIPPS N2 OPTIMISATION.LOG]]

[[File:Sjs N2.PNG]]

==H2==

Calculation Method: RB3LYP

Basis Set: 6-31G(d,p)

Final Energy:-1.17853936

Point Group: D∞h

<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
Predicted change in Energy=-1.164080D-13
Optimization completed.
-- Stationary point found.
</pre>

<jmol><jmolApplet>
<title>H2</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>SSCRIPPS H2 OPTIMISATION.LOG</uploadedFileContents>
</jmolApplet></jmol>

[[Media:SSCRIPPS H2 OPTIMISATION.LOG]]

[[File:Sjs H2.PNG]]

==Reactivity==
<pre>
E(NH3)= -56.55776873
2*E(NH3)= -113.1155376
E(N2)= -109.52412868
E(H2)= -1.17853936
3*E(H2)= -3.53561808
ΔE=2*E(NH3)-[E(N2)+3*E(H2)]= -0.05579092
</pre>
-146.47906 kJ/mol

As the energy change is negative, ammonia is more stable than the reactants.

==S2==

Calculation Method: RB3LYP

Basis Set: 6-31G(d,p)

Final Energy: -796.32599779

Point Group: D∞h

<pre>
Item Value Threshold Converged?
Maximum Force 0.000006 0.000450 YES
RMS Force 0.000006 0.000300 YES
Maximum Displacement 0.000011 0.001800 YES
RMS Displacement 0.000016 0.001200 YES
Predicted change in Energy=-7.077694D-11
Optimization completed.
-- Stationary point found.
</pre>

<jmol><jmolApplet>
<title>S2</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>SSCRIPPS S2 OPTIMISATION.LOG</uploadedFileContents>
</jmolApplet></jmol>

[[Media:SSCRIPPS S2 OPTIMISATION.LOG]]

[[File:Sjs S2.PNG]]

There is only one vibrational mode as the molecule is linear and can therefore only vibrate symmetrically.
Since the diatomic molecule is homonuclear there are no charges.

=S2 Molecular Orbitals=

===Singlet===
When run as a singlet - suggests the HOMO to be a doubly occupied π* formed from 3p overlap, and the LUMO to be the orthogonal π*. GaussView calculates the π and π* orbitals from 3p AOs to all be of different energies i.e. no degeneracy is shown.

''HOMO/LUMO'' [[File:Sjs s2 HOMO.PNG]]

For the deep in energy orbitals - from 2p overlap - the orbitals are so small and contracted they effectively do not interact at all, hence GaussView is unable to assign accurate values. This leads to a calculated (increasing) energy ordering, for the non-bonding 2p interactions, of sideways in phase, sideways out of phase, end-on-end in phase, end-on-end out of phase, sideways in phase, sideways out of phase.

'''Highest Energy'''

''sideways out of phase'' [[File:Sjs s2 side out.PNG]]

''sideways in phase'' [[File:Sjs S2 5.PNG]]

''end-on-end out of phase'' [[File:Sjs s2 end out.PNG]]

''end-on-end in phase'' [[File:Sjs s2 end in.PNG]]

===Triplet===

[[Media:SJS S2 TRIPLET.LOG]]

Running calculations again as a triplet yields a different ordering of deep energy orbitals and gives expected degeneracy.

In increasing energy the 2p ordering is given as end-on-end in phase, end-on-end out of phase, two degenerate sideways in phase, two degenerate sideways out of phase.

The HOMO is the two degenerate π* orbitals , which are both singly occupied, formed from 3p AOs. So S2 is paramagnetic.
The S2 LUMO is the σ* orbital from 3p overlap.

''LUMO'' [[File:Sjs triplet LUMO.PNG]]

''HOMO''

IMM2 01333017

2018-03-15T12:00:28Z

Sjs2117: /* Triplet */

==NH3==

Calculation Method: RB3LYP

Basis Set: 6-31G(d,p)

Final Energy:-56.55776873

Point Group: C3v

HNH Bond Angle : 105.741

NH Bond Length:1.01798
<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
Predicted change in Energy=-5.986301D-10
Optimization completed.
-- Stationary point found.
</pre>

<jmol><jmolApplet>
<title>NH3</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>SSCRIPPS NH3 OPTIMISATION.LOG</uploadedFileContents>
</jmolApplet></jmol>

[[Media:SSCRIPPS NH3 OPTIMISATION.LOG]]

[[File:Sjs NH3.PNG]]

From the 3N-6 rule there are 6 expected vibrational modes. The two asymmetric bending modes are degenerate (2 and 3), as are two asymmetric stretches (5 and 6). 1 is a bending (umbrella) vibration and 4 is a symmetric stretch. Given the degeneracy there would be 4 bands in an experimental spectrum of gaseous ammonia.

The nitrogen's charge was calculated to be -1.123 and the hydrogens' +0.375. Since nitrogen is more electronegative than hydrogen it is expected that it would have a negative charge, and the hydrogens positive. The overall molecule should be neutral. Which are all consistent with the calculations.

==N2==

Calculation Method: RB3LYP

Basis Set: 6-31G(d,p)

Final Energy:-109.52412868

Point Group: D∞h

<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
Predicted change in Energy=-3.401001D-13
Optimization completed.
-- Stationary point found.
</pre>

<jmol><jmolApplet>
<title>N2</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>SSCRIPPS N2 OPTIMISATION.LOG</uploadedFileContents>
</jmolApplet></jmol>

[[Media:SSCRIPPS N2 OPTIMISATION.LOG]]

[[File:Sjs N2.PNG]]

==H2==

Calculation Method: RB3LYP

Basis Set: 6-31G(d,p)

Final Energy:-1.17853936

Point Group: D∞h

<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
Predicted change in Energy=-1.164080D-13
Optimization completed.
-- Stationary point found.
</pre>

<jmol><jmolApplet>
<title>H2</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>SSCRIPPS H2 OPTIMISATION.LOG</uploadedFileContents>
</jmolApplet></jmol>

[[Media:SSCRIPPS H2 OPTIMISATION.LOG]]

[[File:Sjs H2.PNG]]

==Reactivity==
<pre>
E(NH3)= -56.55776873
2*E(NH3)= -113.1155376
E(N2)= -109.52412868
E(H2)= -1.17853936
3*E(H2)= -3.53561808
ΔE=2*E(NH3)-[E(N2)+3*E(H2)]= -0.05579092
</pre>
-146.47906 kJ/mol

As the energy change is negative, ammonia is more stable than the reactants.

==S2==

Calculation Method: RB3LYP

Basis Set: 6-31G(d,p)

Final Energy: -796.32599779

Point Group: D∞h

<pre>
Item Value Threshold Converged?
Maximum Force 0.000006 0.000450 YES
RMS Force 0.000006 0.000300 YES
Maximum Displacement 0.000011 0.001800 YES
RMS Displacement 0.000016 0.001200 YES
Predicted change in Energy=-7.077694D-11
Optimization completed.
-- Stationary point found.
</pre>

<jmol><jmolApplet>
<title>S2</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>SSCRIPPS S2 OPTIMISATION.LOG</uploadedFileContents>
</jmolApplet></jmol>

[[Media:SSCRIPPS S2 OPTIMISATION.LOG]]

[[File:Sjs S2.PNG]]

There is only one vibrational mode as the molecule is linear and can therefore only vibrate symmetrically.
Since the diatomic molecule is homonuclear there are no charges.

=S2 Molecular Orbitals=

===Singlet===
When run as a singlet - suggests the HOMO to be a doubly occupied π* formed from 3p overlap, and the LUMO to be the orthogonal π*. GaussView calculates the π and π* orbitals from 3p AOs to all be of different energies i.e. no degeneracy is shown.

''HOMO/LUMO'' [[File:Sjs s2 HOMO.PNG]]

For the deep in energy orbitals - from 2p overlap - the orbitals are so small and contracted they effectively do not interact at all, hence GaussView is unable to assign accurate values. This leads to a calculated (increasing) energy ordering, for the non-bonding 2p interactions, of sideways in phase, sideways out of phase, end-on-end in phase, end-on-end out of phase, sideways in phase, sideways out of phase.

'''Highest Energy'''

''sideways out of phase'' [[File:Sjs s2 side out.PNG]]

''sideways in phase'' [[File:Sjs S2 5.PNG]]

''end-on-end out of phase'' [[File:Sjs s2 end out.PNG]]

''end-on-end in phase'' [[File:Sjs s2 end in.PNG]]

===Triplet===

[[Media:SJS S2 TRIPLET.LOG]]

Running calculations again as a triplet yields a different ordering of deep energy orbitals and gives expected degeneracy.

In increasing energy the 2p ordering is given as end-on-end in phase, end-on-end out of phase, two degenerate sideways in phase, two degenerate sideways out of phase.

The HOMO is the two degenerate π* orbitals , which are both singly occupied, formed from 3p AOs. So S2 is paramagnetic.
The S2 LUMO is the σ* orbital from 3p overlap.

''LUMO'' [[File:Sjs triplet LUMO.PNG]]
''HOMO''

File:Sjs triplet LUMO.PNG

2018-03-15T11:59:32Z

Sjs2117:

IMM2 01333017