= NH3 =

=== Molecule ===

<jmol><jmolApplet>
<title>Optimised Ammonia</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>RUMAN AHMED NH3 OPTIMISE POP.LOG</uploadedFileContents>
</jmolApplet></jmol>

==== Molecule Information ====

Molecule Name: Ammonia

Calculation Method: RB3LYP

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

Final Energy: E(RB3LYP) = -56.55776873 au

Point Group: C3v

Bond Length: 1.01798 +- 0.01A

Bond Angle: 105.741 +- 1°

'''The optimisation file can be accessed by clicking [[Media:RUMAN AHMED NH3 OPTIMISE POP.LOG| here]]'''

<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=-5.986274D-10
Optimization completed.
    -- Stationary point found.

</pre>

=== Vibrations ===

[[File:RumansDisplayVibrationsNotYours.PNG]]

{| class="wikitable" border="3"

! Wavenumber !! Symmetry !! Intensity (au)
|-
| 1090 || A1 || 145
|-
| 1694 || E || 14
|-
| 1694 || E || 14
|-
| 3461 || A1 || 1
|-
| 3590 || E || 0
|-
| 3590 || E || 0
|}

==== Questions on Vibrations ====

1) Modes expected from 3N-6 rule: 3*4-6=6

2) Degenerate Modes: Modes with wavenumbers 1694cm-1 and modes with wavenumbers 3590cm-1

3) Bending Vibrations: 1090cm-1 and 1694cm-1 Bond Stretches: 3461cm-1 and 3590cm-1

4) Highly Symmetric Mode: 3590cm-1 / 1090cm-1

5) Umbrella Mode: 1090cm-1

6) 2 bands

=== Charge Analysis ===

Charge on each H: +0.375

Charge on N: -1.125

Overall Charge on Ammonia: 0

The expected charge values for each Hydrogen would be '''above 0 and below +1''', and ''each Hydrogen would have the same charge value''. The expected charge value on the Nitrogen would be '''-3 multiplied by the charge value of 1 Hydrogen, below 0 and above -3.''' This is because the N-H bond is polar, due to the Nitrogen being highly electronegative when compared to Hydrogen, so electron density in the N-H bond is withdrawn by the Nitrogen. Because the electron density isn't fully withdrawn, the charge values on each Hydrogen would be greater than 0, but less than 1. And the charge value of the Nitrogen would be -3 multiplied by the charge on a single Hydrogen atom in the molecule.

= N2 =

=== Molecule ===

<jmol><jmolApplet>
<title>Optimised Nitrogen</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>RUMANAHMEDN2OPTIMISEPOP.LOG</uploadedFileContents>
</jmolApplet></jmol>

==== Molecule Information ====

Molecule Name: Nitrogen

Calculation Method: RB3LYP

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

Final Energy: E(RB3LYP) = -109.52359111 au

Point Group: DinfH

Bond Length: 1.09200 +- 0.01A

Bond Angle: 180 +- 1*

'''The optimisation file can be accessed by clicking [[Media:RUMANAHMEDN2OPTIMISEPOP.LOG| here]]'''

<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=-3.401012D-13
Optimization completed.
-- Stationary point found.

</pre>

=== Vibrations ===

[[File:RumansN2VibrationsNotYours.PNG]]

{| class="wikitable" border="3"
! Wavenumber !! Symmetry !! Intensity (au) !
|-
| 2457 || SSG || 0
|}

N2 has a single band and is IR inactive.

=== Charge Analysis ===

Charge on each Nitrogen atom: 0

Overall Charge on N2: 0

Expected charge on each Nitrogen: 0

Expected charge across entire molecule: 0

The two atoms in N2 are the same; both are Nitrogen. Because of this, they have equal electronegativities and the bond will not be polar.

= H2 =

=== Molecule ===

<jmol><jmolApplet>
<title>Optimised Hydrogen</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>RUMANAHMEDH2OPTIMISEPOP.LOG</uploadedFileContents>
</jmolApplet></jmol>

==== Molecule Information ====

Molecule Name: Hydrogen

Calculation Method: RB3LYP

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

Final Energy: E(RB3LYP) = -1.17853936 au

Point Group: DinfH

Bond Length: 0.74279 +- 0.01A

Bond Angle: 180 +- 1*

'''The optimisation file can be accessed by clicking [[Media:RUMANAHMEDH2OPTIMISEPOP.LOG| here]]'''

<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>

=== Vibrations ===

[[File:RumansH2VibrationsNotYours.PNG]]

{| class="wikitable" border="3"
! Wavenumber !! Symmetry !! Intensity (au) !
|-
| 4466 || SSG || 0
|}

H2 has a single band and is IR inactive.

=== Charge Analysis ===

Charge on each Hydrogen atom: 0

Overall Charge on H2: 0

Expected charge on each Hydrogen: 0

Expected charge across entire molecule: 0

The two atoms in H2 are the same; both are Hydrogen. Because of this, they have equal electronegativities and the bond will not be polar.

=== ConQuest/CCDC ===

Unique Identifier for complex: GIKGOW01

Link to complex: [https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=GIKGOW01&DatabaseToSearch=Published this is the link]

H-H bond in complex: 0.9080 A

Difference in bond lengths: H-H bond in complex is 0.16521 A longer.

The H-H bond in the metal complex is longer due to the Rhenium bonded to one of the Hydrogens in the H-H bond. The Re-H bond withdraws electron density from the H-H bond, weakening the bond. The weakening of the bond causes the bond to elongate.

=== Energies ===

====== All to 7 dp ======

E(NH3)= -56.5577687 au

2*E(NH3)= -113.1155375

E(N2)= -109.5235911 au

E(H2)= -1.1785394 au

3*E(H2)= -3.5356181 au

ΔE=2*E(NH3)-[E(N2)+3*E(H2)]= -0.0563283 au
= -147.8900042 KJ/mol (au value multiplied by 2625.5)

The value for ΔE is highly negative, indicating that the reaction is highly exothermic, therefore the Ammonia gas is 147.8 KJ/mol more stable than the reactants.

= CO =

=== Molecule ===

<jmol><jmolApplet>
<title>Optimised Carbon Monoxide</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>RUMANCOOPTIMISEPOP.LOG</uploadedFileContents>
</jmolApplet></jmol>

==== Molecule Information ====

Molecule Name: Carbon Monoxide

Calculation Method: RB3LYP

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

Final Energy: E(RB3LYP) = -113.30945313 au

Point Group: C*v

Bond Length: 1.13786 +- 0.01A

Bond Angle: 180 +- 1°

'''The optimisation file can be accessed by clicking [[Media:RUMANCOOPTIMISEPOP.LOG| here]]'''

<pre>

Item Value Threshold Converged?
Maximum Force 0.000182 0.000450 YES
RMS Force 0.000182 0.000300 YES
Maximum Displacement 0.000072 0.001800 YES
RMS Displacement 0.000101 0.001200 YES
Predicted change in Energy=-1.301714D-08
Optimization completed.
-- Stationary point found.

</pre>

=== Vibrations ===

[[File:RumansCOVibrationsNotYours.PNG]]

{| class="wikitable" border="3"
! Wavenumber !! Symmetry !! Intensity (au) !
|-
| 2210 || SG || 70
|}

CO has a single band and is IR active.

=== Charge Analysis ===

Charge on Carbon: +0.506

Charge on Oxygen: -0.506

Overall Charge on Carbon Monoxide: 0

Expected charge on Carbon: 0 < Q1 < +1

Expected charge on Oxygen: -Q1 ( -1 < Q2 < 0)

Expected charge across entire molecule: 0

Oxygen has a higher electronegativity than carbon, so electrons within the C-O triple bond will be withdrawn by the oxygen, causing the Carbon to be slightly positively charged, and the Oxygen to become slightly negatively charged.

=== Molecular Orbital Information ===

==== HOMO ====

[[File:COHOMOStuff.PNG|300px]]

This is the HOMO of Carbon Monoxide. It shows mainly p orbital character. It is an antibonding orbital with sigma* interactions, mainly contributed to by the 2pz orbitals from both Carbon and Oxygen.

==== LUMO ====

[[File:COLUMOStuff.PNG|300px]]

This is the LUMO of Carbon Monoxide. It shows mainly p orbital character. It is an antibonding pi* orbital, and is mainly contributed to by the 2px orbital from Carbon and the 2px orbital from Oxygen, both of which are out of phase. The 2px orbital from Oxygen is very bloated, which could be due to s interactions with the 2px orbital, making it larger than a typical p orbital.

==== 6th MO ====

[[File:CO2pBondingStuff(6).PNG|300px]]

This is the 6th Molecular Orbital in Carbon Monoxide. It shows p orbital character. It is a bonding pi orbital, and is contributed to by the 2py orbitals from both Carbon and Oxygen, both of which are in phase.

==== 1st MO ====

[[File:CO1sBondingStuff(1).PNG|300px]]

This is the 1st Molecular Orbital of Carbon Monoxide. It shows s orbital character. It's very deep in energy, therefore it cannot take part in bonding. It is almost solely contributed to by the 1s orbital from Oxygen.

==== 4th MO ====

[[File:CO(4)Stuff.PNG]]

This is the 4th Molecular Orbital of Carbon Monoxide. It shows mainly s character. It is mainly contributed to by the 2s orbital of Carbon and the 2s orbital of Oxygen, however there is a significant amount of contribution from the 2px orbitals of both Carbon and Oxygen too.

File:CO(4)Stuff.PNG

2019-03-15T11:12:27Z

Mra1018:

Rep:Mod:RumanAhmedsNH3Stuff

2019-03-15T10:59:47Z

Mra1018: /* Molecular Orbital Information */

= NH3 =

=== Molecule ===

<jmol><jmolApplet>
<title>Optimised Ammonia</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>RUMAN AHMED NH3 OPTIMISE POP.LOG</uploadedFileContents>
</jmolApplet></jmol>

==== Molecule Information ====

Molecule Name: Ammonia

Calculation Method: RB3LYP

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

Final Energy: E(RB3LYP) = -56.55776873 au

Point Group: C3v

Bond Length: 1.01798 +- 0.01A

Bond Angle: 105.741 +- 1°

'''The optimisation file can be accessed by clicking [[Media:RUMAN AHMED NH3 OPTIMISE POP.LOG| here]]'''

<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=-5.986274D-10
Optimization completed.
    -- Stationary point found.

</pre>

=== Vibrations ===

[[File:RumansDisplayVibrationsNotYours.PNG]]

{| class="wikitable" border="3"

! Wavenumber !! Symmetry !! Intensity (au)
|-
| 1090 || A1 || 145
|-
| 1694 || E || 14
|-
| 1694 || E || 14
|-
| 3461 || A1 || 1
|-
| 3590 || E || 0
|-
| 3590 || E || 0
|}

==== Questions on Vibrations ====

1) Modes expected from 3N-6 rule: 3*4-6=6

2) Degenerate Modes: Modes with wavenumbers 1694cm-1 and modes with wavenumbers 3590cm-1

3) Bending Vibrations: 1090cm-1 and 1694cm-1 Bond Stretches: 3461cm-1 and 3590cm-1

4) Highly Symmetric Mode: 3590cm-1 / 1090cm-1

5) Umbrella Mode: 1090cm-1

6) 2 bands

=== Charge Analysis ===

Charge on each H: +0.375

Charge on N: -1.125

Overall Charge on Ammonia: 0

The expected charge values for each Hydrogen would be '''above 0 and below +1''', and ''each Hydrogen would have the same charge value''. The expected charge value on the Nitrogen would be '''-3 multiplied by the charge value of 1 Hydrogen, below 0 and above -3.''' This is because the N-H bond is polar, due to the Nitrogen being highly electronegative when compared to Hydrogen, so electron density in the N-H bond is withdrawn by the Nitrogen. Because the electron density isn't fully withdrawn, the charge values on each Hydrogen would be greater than 0, but less than 1. And the charge value of the Nitrogen would be -3 multiplied by the charge on a single Hydrogen atom in the molecule.

= N2 =

=== Molecule ===

<jmol><jmolApplet>
<title>Optimised Nitrogen</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>RUMANAHMEDN2OPTIMISEPOP.LOG</uploadedFileContents>
</jmolApplet></jmol>

==== Molecule Information ====

Molecule Name: Nitrogen

Calculation Method: RB3LYP

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

Final Energy: E(RB3LYP) = -109.52359111 au

Point Group: DinfH

Bond Length: 1.09200 +- 0.01A

Bond Angle: 180 +- 1*

'''The optimisation file can be accessed by clicking [[Media:RUMANAHMEDN2OPTIMISEPOP.LOG| here]]'''

<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=-3.401012D-13
Optimization completed.
-- Stationary point found.

</pre>

=== Vibrations ===

[[File:RumansN2VibrationsNotYours.PNG]]

{| class="wikitable" border="3"
! Wavenumber !! Symmetry !! Intensity (au) !
|-
| 2457 || SSG || 0
|}

N2 has a single band and is IR inactive.

=== Charge Analysis ===

Charge on each Nitrogen atom: 0

Overall Charge on N2: 0

Expected charge on each Nitrogen: 0

Expected charge across entire molecule: 0

The two atoms in N2 are the same; both are Nitrogen. Because of this, they have equal electronegativities and the bond will not be polar.

= H2 =

=== Molecule ===

<jmol><jmolApplet>
<title>Optimised Hydrogen</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>RUMANAHMEDH2OPTIMISEPOP.LOG</uploadedFileContents>
</jmolApplet></jmol>

==== Molecule Information ====

Molecule Name: Hydrogen

Calculation Method: RB3LYP

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

Final Energy: E(RB3LYP) = -1.17853936 au

Point Group: DinfH

Bond Length: 0.74279 +- 0.01A

Bond Angle: 180 +- 1*

'''The optimisation file can be accessed by clicking [[Media:RUMANAHMEDH2OPTIMISEPOP.LOG| here]]'''

<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>

=== Vibrations ===

[[File:RumansH2VibrationsNotYours.PNG]]

{| class="wikitable" border="3"
! Wavenumber !! Symmetry !! Intensity (au) !
|-
| 4466 || SSG || 0
|}

H2 has a single band and is IR inactive.

=== Charge Analysis ===

Charge on each Hydrogen atom: 0

Overall Charge on H2: 0

Expected charge on each Hydrogen: 0

Expected charge across entire molecule: 0

The two atoms in H2 are the same; both are Hydrogen. Because of this, they have equal electronegativities and the bond will not be polar.

=== ConQuest/CCDC ===

Unique Identifier for complex: GIKGOW01

Link to complex: [https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=GIKGOW01&DatabaseToSearch=Published this is the link]

H-H bond in complex: 0.9080 A

Difference in bond lengths: H-H bond in complex is 0.16521 A longer.

The H-H bond in the metal complex is longer due to the Rhenium bonded to one of the Hydrogens in the H-H bond. The Re-H bond withdraws electron density from the H-H bond, weakening the bond. The weakening of the bond causes the bond to elongate.

=== Energies ===

====== All to 7 dp ======

E(NH3)= -56.5577687 au

2*E(NH3)= -113.1155375

E(N2)= -109.5235911 au

E(H2)= -1.1785394 au

3*E(H2)= -3.5356181 au

ΔE=2*E(NH3)-[E(N2)+3*E(H2)]= -0.0563283 au
= -147.8900042 KJ/mol (au value multiplied by 2625.5)

The value for ΔE is highly negative, indicating that the reaction is highly exothermic, therefore the Ammonia gas is 147.8 KJ/mol more stable than the reactants.

= CO =

=== Molecule ===

<jmol><jmolApplet>
<title>Optimised Carbon Monoxide</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>RUMANCOOPTIMISEPOP.LOG</uploadedFileContents>
</jmolApplet></jmol>

==== Molecule Information ====

Molecule Name: Carbon Monoxide

Calculation Method: RB3LYP

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

Final Energy: E(RB3LYP) = -113.30945313 au

Point Group: C*v

Bond Length: 1.13786 +- 0.01A

Bond Angle: 180 +- 1°

'''The optimisation file can be accessed by clicking [[Media:RUMANCOOPTIMISEPOP.LOG| here]]'''

<pre>

Item Value Threshold Converged?
Maximum Force 0.000182 0.000450 YES
RMS Force 0.000182 0.000300 YES
Maximum Displacement 0.000072 0.001800 YES
RMS Displacement 0.000101 0.001200 YES
Predicted change in Energy=-1.301714D-08
Optimization completed.
-- Stationary point found.

</pre>

=== Vibrations ===

[[File:RumansCOVibrationsNotYours.PNG]]

{| class="wikitable" border="3"
! Wavenumber !! Symmetry !! Intensity (au) !
|-
| 2210 || SG || 70
|}

CO has a single band and is IR active.

=== Charge Analysis ===

Charge on Carbon: +0.506

Charge on Oxygen: -0.506

Overall Charge on Carbon Monoxide: 0

Expected charge on Carbon: 0 < Q1 < +1

Expected charge on Oxygen: -Q1 ( -1 < Q2 < 0)

Expected charge across entire molecule: 0

Oxygen has a higher electronegativity than carbon, so electrons within the C-O triple bond will be withdrawn by the oxygen, causing the Carbon to be slightly positively charged, and the Oxygen to become slightly negatively charged.

=== Molecular Orbital Information ===

==== HOMO ====

[[File:COHOMOStuff.PNG|300px]]

This is the HOMO of Carbon Monoxide. It shows mainly s and p orbital character. It is an antibonding orbital with sigma* interactions, mainly contributed to by the 2s orbital from Carbon and the 2p orbital from Oxygen.

==== LUMO ====

[[File:COLUMOStuff.PNG|300px]]

This is the LUMO of Carbon Monoxide. It shows mainly p orbital character. It is an antibonding pi* orbital, and is mainly contributed to by the 2p orbital from Carbon and the 2p orbital from Oxygen, both of which are out of phase.

==== 6th MO ====

[[File:CO2pBondingStuff(6).PNG|300px]]

This is the 6th Molecular Orbital in Carbon Monoxide. It shows p orbital character. It is a bonding pi orbital, and is contributed to by the 2p orbitals from both Carbon and Oxygen, both of which are in phase.

==== 1st MO ====

[[File:CO1sBondingStuff(1).PNG|300px]]

This is the 1st

Rep:Mod:RumanAhmedsNH3Stuff

2019-03-15T10:59:23Z

Mra1018: /* Molecular Orbital Information */

= NH3 =

=== Molecule ===

<jmol><jmolApplet>
<title>Optimised Ammonia</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>RUMAN AHMED NH3 OPTIMISE POP.LOG</uploadedFileContents>
</jmolApplet></jmol>

==== Molecule Information ====

Molecule Name: Ammonia

Calculation Method: RB3LYP

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

Final Energy: E(RB3LYP) = -56.55776873 au

Point Group: C3v

Bond Length: 1.01798 +- 0.01A

Bond Angle: 105.741 +- 1°

'''The optimisation file can be accessed by clicking [[Media:RUMAN AHMED NH3 OPTIMISE POP.LOG| here]]'''

<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=-5.986274D-10
Optimization completed.
    -- Stationary point found.

</pre>

=== Vibrations ===

[[File:RumansDisplayVibrationsNotYours.PNG]]

{| class="wikitable" border="3"

! Wavenumber !! Symmetry !! Intensity (au)
|-
| 1090 || A1 || 145
|-
| 1694 || E || 14
|-
| 1694 || E || 14
|-
| 3461 || A1 || 1
|-
| 3590 || E || 0
|-
| 3590 || E || 0
|}

==== Questions on Vibrations ====

1) Modes expected from 3N-6 rule: 3*4-6=6

2) Degenerate Modes: Modes with wavenumbers 1694cm-1 and modes with wavenumbers 3590cm-1

3) Bending Vibrations: 1090cm-1 and 1694cm-1 Bond Stretches: 3461cm-1 and 3590cm-1

4) Highly Symmetric Mode: 3590cm-1 / 1090cm-1

5) Umbrella Mode: 1090cm-1

6) 2 bands

=== Charge Analysis ===

Charge on each H: +0.375

Charge on N: -1.125

Overall Charge on Ammonia: 0

The expected charge values for each Hydrogen would be '''above 0 and below +1''', and ''each Hydrogen would have the same charge value''. The expected charge value on the Nitrogen would be '''-3 multiplied by the charge value of 1 Hydrogen, below 0 and above -3.''' This is because the N-H bond is polar, due to the Nitrogen being highly electronegative when compared to Hydrogen, so electron density in the N-H bond is withdrawn by the Nitrogen. Because the electron density isn't fully withdrawn, the charge values on each Hydrogen would be greater than 0, but less than 1. And the charge value of the Nitrogen would be -3 multiplied by the charge on a single Hydrogen atom in the molecule.

= N2 =

=== Molecule ===

<jmol><jmolApplet>
<title>Optimised Nitrogen</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>RUMANAHMEDN2OPTIMISEPOP.LOG</uploadedFileContents>
</jmolApplet></jmol>

==== Molecule Information ====

Molecule Name: Nitrogen

Calculation Method: RB3LYP

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

Final Energy: E(RB3LYP) = -109.52359111 au

Point Group: DinfH

Bond Length: 1.09200 +- 0.01A

Bond Angle: 180 +- 1*

'''The optimisation file can be accessed by clicking [[Media:RUMANAHMEDN2OPTIMISEPOP.LOG| here]]'''

<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=-3.401012D-13
Optimization completed.
-- Stationary point found.

</pre>

=== Vibrations ===

[[File:RumansN2VibrationsNotYours.PNG]]

{| class="wikitable" border="3"
! Wavenumber !! Symmetry !! Intensity (au) !
|-
| 2457 || SSG || 0
|}

N2 has a single band and is IR inactive.

=== Charge Analysis ===

Charge on each Nitrogen atom: 0

Overall Charge on N2: 0

Expected charge on each Nitrogen: 0

Expected charge across entire molecule: 0

The two atoms in N2 are the same; both are Nitrogen. Because of this, they have equal electronegativities and the bond will not be polar.

= H2 =

=== Molecule ===

<jmol><jmolApplet>
<title>Optimised Hydrogen</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>RUMANAHMEDH2OPTIMISEPOP.LOG</uploadedFileContents>
</jmolApplet></jmol>

==== Molecule Information ====

Molecule Name: Hydrogen

Calculation Method: RB3LYP

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

Final Energy: E(RB3LYP) = -1.17853936 au

Point Group: DinfH

Bond Length: 0.74279 +- 0.01A

Bond Angle: 180 +- 1*

'''The optimisation file can be accessed by clicking [[Media:RUMANAHMEDH2OPTIMISEPOP.LOG| here]]'''

<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>

=== Vibrations ===

[[File:RumansH2VibrationsNotYours.PNG]]

{| class="wikitable" border="3"
! Wavenumber !! Symmetry !! Intensity (au) !
|-
| 4466 || SSG || 0
|}

H2 has a single band and is IR inactive.

=== Charge Analysis ===

Charge on each Hydrogen atom: 0

Overall Charge on H2: 0

Expected charge on each Hydrogen: 0

Expected charge across entire molecule: 0

The two atoms in H2 are the same; both are Hydrogen. Because of this, they have equal electronegativities and the bond will not be polar.

=== ConQuest/CCDC ===

Unique Identifier for complex: GIKGOW01

Link to complex: [https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=GIKGOW01&DatabaseToSearch=Published this is the link]

H-H bond in complex: 0.9080 A

Difference in bond lengths: H-H bond in complex is 0.16521 A longer.

The H-H bond in the metal complex is longer due to the Rhenium bonded to one of the Hydrogens in the H-H bond. The Re-H bond withdraws electron density from the H-H bond, weakening the bond. The weakening of the bond causes the bond to elongate.

=== Energies ===

====== All to 7 dp ======

E(NH3)= -56.5577687 au

2*E(NH3)= -113.1155375

E(N2)= -109.5235911 au

E(H2)= -1.1785394 au

3*E(H2)= -3.5356181 au

ΔE=2*E(NH3)-[E(N2)+3*E(H2)]= -0.0563283 au
= -147.8900042 KJ/mol (au value multiplied by 2625.5)

The value for ΔE is highly negative, indicating that the reaction is highly exothermic, therefore the Ammonia gas is 147.8 KJ/mol more stable than the reactants.

= CO =

=== Molecule ===

<jmol><jmolApplet>
<title>Optimised Carbon Monoxide</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>RUMANCOOPTIMISEPOP.LOG</uploadedFileContents>
</jmolApplet></jmol>

==== Molecule Information ====

Molecule Name: Carbon Monoxide

Calculation Method: RB3LYP

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

Final Energy: E(RB3LYP) = -113.30945313 au

Point Group: C*v

Bond Length: 1.13786 +- 0.01A

Bond Angle: 180 +- 1°

'''The optimisation file can be accessed by clicking [[Media:RUMANCOOPTIMISEPOP.LOG| here]]'''

<pre>

Item Value Threshold Converged?
Maximum Force 0.000182 0.000450 YES
RMS Force 0.000182 0.000300 YES
Maximum Displacement 0.000072 0.001800 YES
RMS Displacement 0.000101 0.001200 YES
Predicted change in Energy=-1.301714D-08
Optimization completed.
-- Stationary point found.

</pre>

=== Vibrations ===

[[File:RumansCOVibrationsNotYours.PNG]]

{| class="wikitable" border="3"
! Wavenumber !! Symmetry !! Intensity (au) !
|-
| 2210 || SG || 70
|}

CO has a single band and is IR active.

=== Charge Analysis ===

Charge on Carbon: +0.506

Charge on Oxygen: -0.506

Overall Charge on Carbon Monoxide: 0

Expected charge on Carbon: 0 < Q1 < +1

Expected charge on Oxygen: -Q1 ( -1 < Q2 < 0)

Expected charge across entire molecule: 0

Oxygen has a higher electronegativity than carbon, so electrons within the C-O triple bond will be withdrawn by the oxygen, causing the Carbon to be slightly positively charged, and the Oxygen to become slightly negatively charged.

=== Molecular Orbital Information ===

==== HOMO ====

[[File:COHOMOStuff.PNG]]

This is the HOMO of Carbon Monoxide. It shows mainly s and p orbital character. It is an antibonding orbital with sigma* interactions, mainly contributed to by the 2s orbital from Carbon and the 2p orbital from Oxygen.

==== LUMO ====

[[File:COLUMOStuff.PNG|300px]]

This is the LUMO of Carbon Monoxide. It shows mainly p orbital character. It is an antibonding pi* orbital, and is mainly contributed to by the 2p orbital from Carbon and the 2p orbital from Oxygen, both of which are out of phase.

==== 6th MO ====

[[File:CO2pBondingStuff(6).PNG]]

This is the 6th Molecular Orbital in Carbon Monoxide. It shows p orbital character. It is a bonding pi orbital, and is contributed to by the 2p orbitals from both Carbon and Oxygen, both of which are in phase.

==== 1st MO ====

[[File:CO1sBondingStuff(1).PNG]]

This is the 1st

Rep:Mod:RumanAhmedsNH3Stuff

2019-03-15T10:59:08Z

Mra1018: /* Molecular Orbital Information */

= NH3 =

=== Molecule ===

<jmol><jmolApplet>
<title>Optimised Ammonia</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>RUMAN AHMED NH3 OPTIMISE POP.LOG</uploadedFileContents>
</jmolApplet></jmol>

==== Molecule Information ====

Molecule Name: Ammonia

Calculation Method: RB3LYP

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

Final Energy: E(RB3LYP) = -56.55776873 au

Point Group: C3v

Bond Length: 1.01798 +- 0.01A

Bond Angle: 105.741 +- 1°

'''The optimisation file can be accessed by clicking [[Media:RUMAN AHMED NH3 OPTIMISE POP.LOG| here]]'''

<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=-5.986274D-10
Optimization completed.
    -- Stationary point found.

</pre>

=== Vibrations ===

[[File:RumansDisplayVibrationsNotYours.PNG]]

{| class="wikitable" border="3"

! Wavenumber !! Symmetry !! Intensity (au)
|-
| 1090 || A1 || 145
|-
| 1694 || E || 14
|-
| 1694 || E || 14
|-
| 3461 || A1 || 1
|-
| 3590 || E || 0
|-
| 3590 || E || 0
|}

==== Questions on Vibrations ====

1) Modes expected from 3N-6 rule: 3*4-6=6

2) Degenerate Modes: Modes with wavenumbers 1694cm-1 and modes with wavenumbers 3590cm-1

3) Bending Vibrations: 1090cm-1 and 1694cm-1 Bond Stretches: 3461cm-1 and 3590cm-1

4) Highly Symmetric Mode: 3590cm-1 / 1090cm-1

5) Umbrella Mode: 1090cm-1

6) 2 bands

=== Charge Analysis ===

Charge on each H: +0.375

Charge on N: -1.125

Overall Charge on Ammonia: 0

The expected charge values for each Hydrogen would be '''above 0 and below +1''', and ''each Hydrogen would have the same charge value''. The expected charge value on the Nitrogen would be '''-3 multiplied by the charge value of 1 Hydrogen, below 0 and above -3.''' This is because the N-H bond is polar, due to the Nitrogen being highly electronegative when compared to Hydrogen, so electron density in the N-H bond is withdrawn by the Nitrogen. Because the electron density isn't fully withdrawn, the charge values on each Hydrogen would be greater than 0, but less than 1. And the charge value of the Nitrogen would be -3 multiplied by the charge on a single Hydrogen atom in the molecule.

= N2 =

=== Molecule ===

<jmol><jmolApplet>
<title>Optimised Nitrogen</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>RUMANAHMEDN2OPTIMISEPOP.LOG</uploadedFileContents>
</jmolApplet></jmol>

==== Molecule Information ====

Molecule Name: Nitrogen

Calculation Method: RB3LYP

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

Final Energy: E(RB3LYP) = -109.52359111 au

Point Group: DinfH

Bond Length: 1.09200 +- 0.01A

Bond Angle: 180 +- 1*

'''The optimisation file can be accessed by clicking [[Media:RUMANAHMEDN2OPTIMISEPOP.LOG| here]]'''

<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=-3.401012D-13
Optimization completed.
-- Stationary point found.

</pre>

=== Vibrations ===

[[File:RumansN2VibrationsNotYours.PNG]]

{| class="wikitable" border="3"
! Wavenumber !! Symmetry !! Intensity (au) !
|-
| 2457 || SSG || 0
|}

N2 has a single band and is IR inactive.

=== Charge Analysis ===

Charge on each Nitrogen atom: 0

Overall Charge on N2: 0

Expected charge on each Nitrogen: 0

Expected charge across entire molecule: 0

The two atoms in N2 are the same; both are Nitrogen. Because of this, they have equal electronegativities and the bond will not be polar.

= H2 =

=== Molecule ===

<jmol><jmolApplet>
<title>Optimised Hydrogen</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>RUMANAHMEDH2OPTIMISEPOP.LOG</uploadedFileContents>
</jmolApplet></jmol>

==== Molecule Information ====

Molecule Name: Hydrogen

Calculation Method: RB3LYP

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

Final Energy: E(RB3LYP) = -1.17853936 au

Point Group: DinfH

Bond Length: 0.74279 +- 0.01A

Bond Angle: 180 +- 1*

'''The optimisation file can be accessed by clicking [[Media:RUMANAHMEDH2OPTIMISEPOP.LOG| here]]'''

<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>

=== Vibrations ===

[[File:RumansH2VibrationsNotYours.PNG]]

{| class="wikitable" border="3"
! Wavenumber !! Symmetry !! Intensity (au) !
|-
| 4466 || SSG || 0
|}

H2 has a single band and is IR inactive.

=== Charge Analysis ===

Charge on each Hydrogen atom: 0

Overall Charge on H2: 0

Expected charge on each Hydrogen: 0

Expected charge across entire molecule: 0

The two atoms in H2 are the same; both are Hydrogen. Because of this, they have equal electronegativities and the bond will not be polar.

=== ConQuest/CCDC ===

Unique Identifier for complex: GIKGOW01

Link to complex: [https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=GIKGOW01&DatabaseToSearch=Published this is the link]

H-H bond in complex: 0.9080 A

Difference in bond lengths: H-H bond in complex is 0.16521 A longer.

The H-H bond in the metal complex is longer due to the Rhenium bonded to one of the Hydrogens in the H-H bond. The Re-H bond withdraws electron density from the H-H bond, weakening the bond. The weakening of the bond causes the bond to elongate.

=== Energies ===

====== All to 7 dp ======

E(NH3)= -56.5577687 au

2*E(NH3)= -113.1155375

E(N2)= -109.5235911 au

E(H2)= -1.1785394 au

3*E(H2)= -3.5356181 au

ΔE=2*E(NH3)-[E(N2)+3*E(H2)]= -0.0563283 au
= -147.8900042 KJ/mol (au value multiplied by 2625.5)

The value for ΔE is highly negative, indicating that the reaction is highly exothermic, therefore the Ammonia gas is 147.8 KJ/mol more stable than the reactants.

= CO =

=== Molecule ===

<jmol><jmolApplet>
<title>Optimised Carbon Monoxide</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>RUMANCOOPTIMISEPOP.LOG</uploadedFileContents>
</jmolApplet></jmol>

==== Molecule Information ====

Molecule Name: Carbon Monoxide

Calculation Method: RB3LYP

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

Final Energy: E(RB3LYP) = -113.30945313 au

Point Group: C*v

Bond Length: 1.13786 +- 0.01A

Bond Angle: 180 +- 1°

'''The optimisation file can be accessed by clicking [[Media:RUMANCOOPTIMISEPOP.LOG| here]]'''

<pre>

Item Value Threshold Converged?
Maximum Force 0.000182 0.000450 YES
RMS Force 0.000182 0.000300 YES
Maximum Displacement 0.000072 0.001800 YES
RMS Displacement 0.000101 0.001200 YES
Predicted change in Energy=-1.301714D-08
Optimization completed.
-- Stationary point found.

</pre>

=== Vibrations ===

[[File:RumansCOVibrationsNotYours.PNG]]

{| class="wikitable" border="3"
! Wavenumber !! Symmetry !! Intensity (au) !
|-
| 2210 || SG || 70
|}

CO has a single band and is IR active.

=== Charge Analysis ===

Charge on Carbon: +0.506

Charge on Oxygen: -0.506

Overall Charge on Carbon Monoxide: 0

Expected charge on Carbon: 0 < Q1 < +1

Expected charge on Oxygen: -Q1 ( -1 < Q2 < 0)

Expected charge across entire molecule: 0

Oxygen has a higher electronegativity than carbon, so electrons within the C-O triple bond will be withdrawn by the oxygen, causing the Carbon to be slightly positively charged, and the Oxygen to become slightly negatively charged.

=== Molecular Orbital Information ===

==== HOMO ====

[[File:COHOMOStuff.PNG]]

This is the HOMO of Carbon Monoxide. It shows mainly s and p orbital character. It is an antibonding orbital with sigma* interactions, mainly contributed to by the 2s orbital from Carbon and the 2p orbital from Oxygen.

==== LUMO ====

[[File:COLUMOStuff.PNG|150px]]

This is the LUMO of Carbon Monoxide. It shows mainly p orbital character. It is an antibonding pi* orbital, and is mainly contributed to by the 2p orbital from Carbon and the 2p orbital from Oxygen, both of which are out of phase.

==== 6th MO ====

[[File:CO2pBondingStuff(6).PNG]]

This is the 6th Molecular Orbital in Carbon Monoxide. It shows p orbital character. It is a bonding pi orbital, and is contributed to by the 2p orbitals from both Carbon and Oxygen, both of which are in phase.

==== 1st MO ====

[[File:CO1sBondingStuff(1).PNG]]

This is the 1st

Rep:Mod:RumanAhmedsNH3Stuff

2019-03-15T10:57:24Z

Mra1018:

= NH3 =

=== Molecule ===

<jmol><jmolApplet>
<title>Optimised Ammonia</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>RUMAN AHMED NH3 OPTIMISE POP.LOG</uploadedFileContents>
</jmolApplet></jmol>

==== Molecule Information ====

Molecule Name: Ammonia

Calculation Method: RB3LYP

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

Final Energy: E(RB3LYP) = -56.55776873 au

Point Group: C3v

Bond Length: 1.01798 +- 0.01A

Bond Angle: 105.741 +- 1°

'''The optimisation file can be accessed by clicking [[Media:RUMAN AHMED NH3 OPTIMISE POP.LOG| here]]'''

<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=-5.986274D-10
Optimization completed.
    -- Stationary point found.

</pre>

=== Vibrations ===

[[File:RumansDisplayVibrationsNotYours.PNG]]

{| class="wikitable" border="3"

! Wavenumber !! Symmetry !! Intensity (au)
|-
| 1090 || A1 || 145
|-
| 1694 || E || 14
|-
| 1694 || E || 14
|-
| 3461 || A1 || 1
|-
| 3590 || E || 0
|-
| 3590 || E || 0
|}

==== Questions on Vibrations ====

1) Modes expected from 3N-6 rule: 3*4-6=6

2) Degenerate Modes: Modes with wavenumbers 1694cm-1 and modes with wavenumbers 3590cm-1

3) Bending Vibrations: 1090cm-1 and 1694cm-1 Bond Stretches: 3461cm-1 and 3590cm-1

4) Highly Symmetric Mode: 3590cm-1 / 1090cm-1

5) Umbrella Mode: 1090cm-1

6) 2 bands

=== Charge Analysis ===

Charge on each H: +0.375

Charge on N: -1.125

Overall Charge on Ammonia: 0

The expected charge values for each Hydrogen would be '''above 0 and below +1''', and ''each Hydrogen would have the same charge value''. The expected charge value on the Nitrogen would be '''-3 multiplied by the charge value of 1 Hydrogen, below 0 and above -3.''' This is because the N-H bond is polar, due to the Nitrogen being highly electronegative when compared to Hydrogen, so electron density in the N-H bond is withdrawn by the Nitrogen. Because the electron density isn't fully withdrawn, the charge values on each Hydrogen would be greater than 0, but less than 1. And the charge value of the Nitrogen would be -3 multiplied by the charge on a single Hydrogen atom in the molecule.

= N2 =

=== Molecule ===

<jmol><jmolApplet>
<title>Optimised Nitrogen</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>RUMANAHMEDN2OPTIMISEPOP.LOG</uploadedFileContents>
</jmolApplet></jmol>

==== Molecule Information ====

Molecule Name: Nitrogen

Calculation Method: RB3LYP

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

Final Energy: E(RB3LYP) = -109.52359111 au

Point Group: DinfH

Bond Length: 1.09200 +- 0.01A

Bond Angle: 180 +- 1*

'''The optimisation file can be accessed by clicking [[Media:RUMANAHMEDN2OPTIMISEPOP.LOG| here]]'''

<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=-3.401012D-13
Optimization completed.
-- Stationary point found.

</pre>

=== Vibrations ===

[[File:RumansN2VibrationsNotYours.PNG]]

{| class="wikitable" border="3"
! Wavenumber !! Symmetry !! Intensity (au) !
|-
| 2457 || SSG || 0
|}

N2 has a single band and is IR inactive.

=== Charge Analysis ===

Charge on each Nitrogen atom: 0

Overall Charge on N2: 0

Expected charge on each Nitrogen: 0

Expected charge across entire molecule: 0

The two atoms in N2 are the same; both are Nitrogen. Because of this, they have equal electronegativities and the bond will not be polar.

= H2 =

=== Molecule ===

<jmol><jmolApplet>
<title>Optimised Hydrogen</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>RUMANAHMEDH2OPTIMISEPOP.LOG</uploadedFileContents>
</jmolApplet></jmol>

==== Molecule Information ====

Molecule Name: Hydrogen

Calculation Method: RB3LYP

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

Final Energy: E(RB3LYP) = -1.17853936 au

Point Group: DinfH

Bond Length: 0.74279 +- 0.01A

Bond Angle: 180 +- 1*

'''The optimisation file can be accessed by clicking [[Media:RUMANAHMEDH2OPTIMISEPOP.LOG| here]]'''

<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>

=== Vibrations ===

[[File:RumansH2VibrationsNotYours.PNG]]

{| class="wikitable" border="3"
! Wavenumber !! Symmetry !! Intensity (au) !
|-
| 4466 || SSG || 0
|}

H2 has a single band and is IR inactive.

=== Charge Analysis ===

Charge on each Hydrogen atom: 0

Overall Charge on H2: 0

Expected charge on each Hydrogen: 0

Expected charge across entire molecule: 0

The two atoms in H2 are the same; both are Hydrogen. Because of this, they have equal electronegativities and the bond will not be polar.

=== ConQuest/CCDC ===

Unique Identifier for complex: GIKGOW01

Link to complex: [https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=GIKGOW01&DatabaseToSearch=Published this is the link]

H-H bond in complex: 0.9080 A

Difference in bond lengths: H-H bond in complex is 0.16521 A longer.

The H-H bond in the metal complex is longer due to the Rhenium bonded to one of the Hydrogens in the H-H bond. The Re-H bond withdraws electron density from the H-H bond, weakening the bond. The weakening of the bond causes the bond to elongate.

=== Energies ===

====== All to 7 dp ======

E(NH3)= -56.5577687 au

2*E(NH3)= -113.1155375

E(N2)= -109.5235911 au

E(H2)= -1.1785394 au

3*E(H2)= -3.5356181 au

ΔE=2*E(NH3)-[E(N2)+3*E(H2)]= -0.0563283 au
= -147.8900042 KJ/mol (au value multiplied by 2625.5)

The value for ΔE is highly negative, indicating that the reaction is highly exothermic, therefore the Ammonia gas is 147.8 KJ/mol more stable than the reactants.

= CO =

=== Molecule ===

<jmol><jmolApplet>
<title>Optimised Carbon Monoxide</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>RUMANCOOPTIMISEPOP.LOG</uploadedFileContents>
</jmolApplet></jmol>

==== Molecule Information ====

Molecule Name: Carbon Monoxide

Calculation Method: RB3LYP

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

Final Energy: E(RB3LYP) = -113.30945313 au

Point Group: C*v

Bond Length: 1.13786 +- 0.01A

Bond Angle: 180 +- 1°

'''The optimisation file can be accessed by clicking [[Media:RUMANCOOPTIMISEPOP.LOG| here]]'''

<pre>

Item Value Threshold Converged?
Maximum Force 0.000182 0.000450 YES
RMS Force 0.000182 0.000300 YES
Maximum Displacement 0.000072 0.001800 YES
RMS Displacement 0.000101 0.001200 YES
Predicted change in Energy=-1.301714D-08
Optimization completed.
-- Stationary point found.

</pre>

=== Vibrations ===

[[File:RumansCOVibrationsNotYours.PNG]]

{| class="wikitable" border="3"
! Wavenumber !! Symmetry !! Intensity (au) !
|-
| 2210 || SG || 70
|}

CO has a single band and is IR active.

=== Charge Analysis ===

Charge on Carbon: +0.506

Charge on Oxygen: -0.506

Overall Charge on Carbon Monoxide: 0

Expected charge on Carbon: 0 < Q1 < +1

Expected charge on Oxygen: -Q1 ( -1 < Q2 < 0)

Expected charge across entire molecule: 0

Oxygen has a higher electronegativity than carbon, so electrons within the C-O triple bond will be withdrawn by the oxygen, causing the Carbon to be slightly positively charged, and the Oxygen to become slightly negatively charged.

=== Molecular Orbital Information ===

==== HOMO ====

[[File:COHOMOStuff.PNG]]

This is the HOMO of Carbon Monoxide. It shows mainly s and p orbital character. It is an antibonding orbital with sigma* interactions, mainly contributed to by the 2s orbital from Carbon and the 2p orbital from Oxygen.

==== LUMO ====

[[File:COLUMOStuff.PNG]]

This is the LUMO of Carbon Monoxide. It shows mainly p orbital character. It is an antibonding pi* orbital, and is mainly contributed to by the 2p orbital from Carbon and the 2p orbital from Oxygen, both of which are out of phase.

==== 6th MO ====

[[File:CO2pBondingStuff(6).PNG]]

This is the 6th Molecular Orbital in Carbon Monoxide. It shows p orbital character. It is a bonding pi orbital, and is contributed to by the 2p orbitals from both Carbon and Oxygen, both of which are in phase.

==== 1st MO ====

[[File:CO1sBondingStuff(1).PNG]]

This is the 1st

File:CO1sBondingStuff(1).PNG

2019-03-15T10:56:31Z

Mra1018:

File:CO2pBondingStuff(6).PNG

2019-03-15T10:51:10Z

Mra1018:

2019-03-15T10:07:36Z

Mra1018:

Rep:Mod:RumanAhmedsNH3Stuff

2019-03-15T10:06:00Z

Mra1018:

= NH3 =

=== Molecule ===

<jmol><jmolApplet>
<title>Optimised Ammonia</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>RUMAN AHMED NH3 OPTIMISE POP.LOG</uploadedFileContents>
</jmolApplet></jmol>

=== Molecule Information ===

Molecule Name: Ammonia

Calculation Method: RB3LYP

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

Final Energy: E(RB3LYP) = -56.55776873 au

Point Group: C3v

Bond Length: 1.01798 +- 0.01A

Bond Angle: 105.741 +- 1°

'''The optimisation file can be accessed by clicking [[Media:RUMAN AHMED NH3 OPTIMISE POP.LOG| here]]'''

<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=-5.986274D-10
Optimization completed.
    -- Stationary point found.

</pre>

=== Vibrations ===

[[File:RumansDisplayVibrationsNotYours.PNG]]

{| class="wikitable" border="3"

! Wavenumber !! Symmetry !! Intensity (au)
|-
| 1090 || A1 || 145
|-
| 1694 || E || 14
|-
| 1694 || E || 14
|-
| 3461 || A1 || 1
|-
| 3590 || E || 0
|-
| 3590 || E || 0
|}

==== Questions on Vibrations ====

1) Modes expected from 3N-6 rule: 3*4-6=6

2) Degenerate Modes: Modes with wavenumbers 1694cm-1 and modes with wavenumbers 3590cm-1

3) Bending Vibrations: 1090cm-1 and 1694cm-1 Bond Stretches: 3461cm-1 and 3590cm-1

4) Highly Symmetric Mode: 3590cm-1 / 1090cm-1

5) Umbrella Mode: 1090cm-1

6) 2 bands

=== Charge Analysis ===

Charge on each H: +0.375

Charge on N: -1.125

Overall Charge on Ammonia: 0

The expected charge values for each Hydrogen would be '''above 0 and below +1''', and ''each Hydrogen would have the same charge value''. The expected charge value on the Nitrogen would be '''-3 multiplied by the charge value of 1 Hydrogen, below 0 and above -3.''' This is because the N-H bond is polar, due to the Nitrogen being highly electronegative when compared to Hydrogen, so electron density in the N-H bond is withdrawn by the Nitrogen. Because the electron density isn't fully withdrawn, the charge values on each Hydrogen would be greater than 0, but less than 1. And the charge value of the Nitrogen would be -3 multiplied by the charge on a single Hydrogen atom in the molecule.

= N2 =

=== Molecule ===

<jmol><jmolApplet>
<title>Optimised Nitrogen</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>RUMANAHMEDN2OPTIMISEPOP.LOG</uploadedFileContents>
</jmolApplet></jmol>

=== Molecule Information ===

Molecule Name: Nitrogen

Calculation Method: RB3LYP

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

Final Energy: E(RB3LYP) = -109.52359111 au

Point Group: DinfH

Bond Length: 1.09200 +- 0.01A

Bond Angle: 180 +- 1*

'''The optimisation file can be accessed by clicking [[Media:RUMANAHMEDN2OPTIMISEPOP.LOG| here]]'''

<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=-3.401012D-13
Optimization completed.
-- Stationary point found.

</pre>

=== Vibrations ===

[[File:RumansN2VibrationsNotYours.PNG]]

{| class="wikitable" border="3"
! Wavenumber !! Symmetry !! Intensity (au) !
|-
| 2457 || SSG || 0
|}

N2 has a single band and is IR inactive.

=== Charge Analysis ===

Charge on each Nitrogen atom: 0

Overall Charge on N2: 0

Expected charge on each Nitrogen: 0

Expected charge across entire molecule: 0

The two atoms in N2 are the same; both are Nitrogen. Because of this, they have equal electronegativities and the bond will not be polar.

= H2 =

=== Molecule ===

<jmol><jmolApplet>
<title>Optimised Hydrogen</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>RUMANAHMEDH2OPTIMISEPOP.LOG</uploadedFileContents>
</jmolApplet></jmol>

=== Molecule Information ===

Molecule Name: Hydrogen

Calculation Method: RB3LYP

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

Final Energy: E(RB3LYP) = -1.17853936 au

Point Group: DinfH

Bond Length: 0.74279 +- 0.01A

Bond Angle: 180 +- 1*

'''The optimisation file can be accessed by clicking [[Media:RUMANAHMEDH2OPTIMISEPOP.LOG| here]]'''

<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>

=== Vibrations ===

[[File:RumansH2VibrationsNotYours.PNG]]

{| class="wikitable" border="3"
! Wavenumber !! Symmetry !! Intensity (au) !
|-
| 4466 || SSG || 0
|}

H2 has a single band and is IR inactive.

=== Charge Analysis ===

Charge on each Hydrogen atom: 0

Overall Charge on H2: 0

Expected charge on each Hydrogen: 0

Expected charge across entire molecule: 0

The two atoms in H2 are the same; both are Hydrogen. Because of this, they have equal electronegativities and the bond will not be polar.

=== ConQuest/CCDC ===

Unique Identifier for complex: GIKGOW01

Link to complex: [https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=GIKGOW01&DatabaseToSearch=Published this is the link]

H-H bond in complex: 0.9080 A

Difference in bond lengths: H-H bond in complex is 0.16521 A longer.

The H-H bond in the metal complex is longer due to the Rhenium bonded to one of the Hydrogens in the H-H bond. The Re-H bond withdraws electron density from the H-H bond, weakening the bond. The weakening of the bond causes the bond to elongate.

=== Energies ===

====== All to 7 dp ======

E(NH3)= -56.5577687 au

2*E(NH3)= -113.1155375

E(N2)= -109.5235911 au

E(H2)= -1.1785394 au

3*E(H2)= -3.5356181 au

ΔE=2*E(NH3)-[E(N2)+3*E(H2)]= -0.0563283 au
= -147.8900042 KJ/mol (au value multiplied by 2625.5)

The value for ΔE is highly negative, indicating that the reaction is highly exothermic, therefore the Ammonia gas is 147.8 KJ/mol more stable than the reactants.

= CO =

=== Molecule ===

<jmol><jmolApplet>
<title>Optimised Carbon Monoxide</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>RUMANCOOPTIMISEPOP.LOG</uploadedFileContents>
</jmolApplet></jmol>

=== Molecule Information ===

Molecule Name: Carbon Monoxide

Calculation Method: RB3LYP

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

Final Energy: E(RB3LYP) = -113.30945313 au

Point Group: C*v

Bond Length: 1.13786 +- 0.01A

Bond Angle: 180 +- 1°

'''The optimisation file can be accessed by clicking [[Media:RUMANCOOPTIMISEPOP.LOG| here]]'''

<pre>

Item Value Threshold Converged?
Maximum Force 0.000182 0.000450 YES
RMS Force 0.000182 0.000300 YES
Maximum Displacement 0.000072 0.001800 YES
RMS Displacement 0.000101 0.001200 YES
Predicted change in Energy=-1.301714D-08
Optimization completed.
-- Stationary point found.

</pre>

=== Vibrations ===

[[File:RumansCOVibrationsNotYours.PNG]]

{| class="wikitable" border="3"
! Wavenumber !! Symmetry !! Intensity (au) !
|-
| 2210 || SG || 70
|}

CO has a single band and is IR active.

=== Charge Analysis ===

Charge on Carbon: +0.506

Charge on Oxygen: -0.506

Overall Charge on Carbon Monoxide: 0

Expected charge on Carbon: 0 < Q1 < +1

Expected charge on Oxygen: -Q1 ( -1 < Q2 < 0)

Expected charge across entire molecule: 0

Oxygen has a higher electronegativity than carbon, so electrons within the C-O triple bond will be withdrawn by the oxygen, causing the Carbon to be slightly positively charged, and the Oxygen to become slightly negatively charged.

=== Molecular Orbital Information ===

Rep:Mod:RumanAhmedsNH3Stuff

2019-03-15T09:53:48Z

Mra1018:

= NH3 =

=== Molecule ===

<jmol><jmolApplet>
<title>Optimised Ammonia</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>RUMAN AHMED NH3 OPTIMISE POP.LOG</uploadedFileContents>
</jmolApplet></jmol>

=== Molecule Information ===

Molecule Name: Ammonia

Calculation Method: RB3LYP

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

Final Energy: E(RB3LYP) = -56.55776873 au

Point Group: C3v

Bond Length: 1.01798 +- 0.01A

Bond Angle: 105.741 +- 1°

'''The optimisation file can be accessed by clicking [[Media:RUMAN AHMED NH3 OPTIMISE POP.LOG| here]]'''

<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=-5.986274D-10
Optimization completed.
    -- Stationary point found.

</pre>

=== Vibrations ===

[[File:RumansDisplayVibrationsNotYours.PNG]]

{| class="wikitable" border="3"

! Wavenumber !! Symmetry !! Intensity (au)
|-
| 1090 || A1 || 145
|-
| 1694 || E || 14
|-
| 1694 || E || 14
|-
| 3461 || A1 || 1
|-
| 3590 || E || 0
|-
| 3590 || E || 0
|}

==== Questions on Vibrations ====

1) Modes expected from 3N-6 rule: 3*4-6=6

2) Degenerate Modes: Modes with wavenumbers 1694cm-1 and modes with wavenumbers 3590cm-1

3) Bending Vibrations: 1090cm-1 and 1694cm-1 Bond Stretches: 3461cm-1 and 3590cm-1

4) Highly Symmetric Mode: 3590cm-1 / 1090cm-1

5) Umbrella Mode: 1090cm-1

6) 2 bands

=== Charge Analysis ===

Charge on each H: +0.375

Charge on N: -1.125

Overall Charge on Ammonia: 0

The expected charge values for each Hydrogen would be '''above 0 and below +1''', and ''each Hydrogen would have the same charge value''. The expected charge value on the Nitrogen would be '''-3 multiplied by the charge value of 1 Hydrogen, below 0 and above -3.''' This is because the N-H bond is polar, due to the Nitrogen being highly electronegative when compared to Hydrogen, so electron density in the N-H bond is withdrawn by the Nitrogen. Because the electron density isn't fully withdrawn, the charge values on each Hydrogen would be greater than 0, but less than 1. And the charge value of the Nitrogen would be -3 multiplied by the charge on a single Hydrogen atom in the molecule.

= N2 =

=== Molecule ===

<jmol><jmolApplet>
<title>Optimised Nitrogen</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>RUMANAHMEDN2OPTIMISEPOP.LOG</uploadedFileContents>
</jmolApplet></jmol>

=== Molecule Information ===

Molecule Name: Nitrogen

Calculation Method: RB3LYP

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

Final Energy: E(RB3LYP) = -109.52359111 au

Point Group: DinfH

Bond Length: 1.09200 +- 0.01A

Bond Angle: 180 +- 1*

'''The optimisation file can be accessed by clicking [[Media:RUMANAHMEDN2OPTIMISEPOP.LOG| here]]'''

<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=-3.401012D-13
Optimization completed.
-- Stationary point found.

</pre>

=== Vibrations ===

[[File:RumansN2VibrationsNotYours.PNG]]

{| class="wikitable" border="3"
! Wavenumber !! Symmetry !! Intensity (au) !
|-
| 2457 || SSG || 0
|}

N2 has a single band and is IR inactive.

=== Charge Analysis ===

Charge on each Nitrogen atom: 0

Overall Charge on N2: 0

Expected charge on each Nitrogen: 0

Expected charge across entire molecule: 0

The two atoms in N2 are the same; both are Nitrogen. Because of this, they have equal electronegativities and the bond will not be polar.

= H2 =

=== Molecule ===

<jmol><jmolApplet>
<title>Optimised Hydrogen</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>RUMANAHMEDH2OPTIMISEPOP.LOG</uploadedFileContents>
</jmolApplet></jmol>

=== Molecule Information ===

Molecule Name: Hydrogen

Calculation Method: RB3LYP

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

Final Energy: E(RB3LYP) = -1.17853936 au

Point Group: DinfH

Bond Length: 0.74279 +- 0.01A

Bond Angle: 180 +- 1*

'''The optimisation file can be accessed by clicking [[Media:RUMANAHMEDH2OPTIMISEPOP.LOG| here]]'''

<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>

=== Vibrations ===

[[File:RumansH2VibrationsNotYours.PNG]]

{| class="wikitable" border="3"
! Wavenumber !! Symmetry !! Intensity (au) !
|-
| 4466 || SSG || 0
|}

H2 has a single band and is IR inactive.

=== Charge Analysis ===

Charge on each Hydrogen atom: 0

Overall Charge on H2: 0

Expected charge on each Hydrogen: 0

Expected charge across entire molecule: 0

The two atoms in H2 are the same; both are Hydrogen. Because of this, they have equal electronegativities and the bond will not be polar.

=== ConQuest/CCDC ===

Unique Identifier for complex: GIKGOW01

Link to complex: [https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=GIKGOW01&DatabaseToSearch=Published this is the link]

H-H bond in complex: 0.9080 A

Difference in bond lengths: H-H bond in complex is 0.16521 A longer.

The H-H bond in the metal complex is longer due to the Rhenium bonded to one of the Hydrogens in the H-H bond. The Re-H bond withdraws electron density from the H-H bond, weakening the bond. The weakening of the bond causes the bond to elongate.

=== Energies ===

====== All to 7 dp ======

E(NH3)= -56.5577687 au

2*E(NH3)= -113.1155375

E(N2)= -109.5235911 au

E(H2)= -1.1785394 au

3*E(H2)= -3.5356181 au

ΔE=2*E(NH3)-[E(N2)+3*E(H2)]= -0.0563283 au
= -147.8900042 KJ/mol (au value multiplied by 2625.5)

The value for ΔE is highly negative, indicating that the reaction is highly exothermic, therefore the Ammonia gas is 147.8 KJ/mol more stable than the reactants.

= CO =

=== Molecule ===

<jmol><jmolApplet>
<title>Optimised Carbon Monoxide</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>RUMANCOOPTIMISEPOP.LOG</uploadedFileContents>
</jmolApplet></jmol>

=== Molecule Information ===

Molecule Name: Carbon Monoxide

Calculation Method: RB3LYP

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

Final Energy: E(RB3LYP) = -113.30945313 au

Point Group: C*v

Bond Length: 1.13786 +- 0.01A

Bond Angle: 180 +- 1°

'''The optimisation file can be accessed by clicking [[Media:RUMANCOOPTIMISEPOP.LOG| here]]'''

<pre>

Item Value Threshold Converged?
Maximum Force 0.000182 0.000450 YES
RMS Force 0.000182 0.000300 YES
Maximum Displacement 0.000072 0.001800 YES
RMS Displacement 0.000101 0.001200 YES
Predicted change in Energy=-1.301714D-08
Optimization completed.
-- Stationary point found.

</pre>

=== Vibrations ===

[[File:RumansCOVibrationsNotYours.PNG]]

{| class="wikitable" border="3"
! Wavenumber !! Symmetry !! Intensity (au) !
|-
| 2210 || SG || 70
|}

CO has a single band and is IR active.

=== Charge Analysis ===

Charge on Carbon: +0.506

Charge on Oxygen: -0.506

Overall Charge on Carbon Monoxide: 0

Expected charge on Carbon: 0 < Q1 < +1

Expected charge on Oxygen: -Q1 ( -1 < Q2 < 0)

Expected charge across entire molecule: 0

Oxygen has a higher electronegativity than carbon, so electrons within the C-O triple bond will be withdrawn by the oxygen, causing the Carbon to be slightly positively charged, and the Oxygen to become slightly negatively charged.

Rep:Mod:RumanAhmedsNH3Stuff

2019-03-15T09:08:56Z

Mra1018:

= NH3 =

=== Molecule ===

<jmol><jmolApplet>
<title>Optimised Ammonia</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>RUMAN AHMED NH3 OPTIMISE POP.LOG</uploadedFileContents>
</jmolApplet></jmol>

=== Molecule Information ===

Molecule Name: Ammonia

Calculation Method: RB3LYP

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

Final Energy: E(RB3LYP) = -56.55776873 au

Point Group: C3v

Bond Length: 1.01798 +- 0.01A

Bond Angle: 105.741 +- 1°

'''The optimisation file can be accessed by clicking [[Media:RUMAN AHMED NH3 OPTIMISE POP.LOG| here]]'''

<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=-5.986274D-10
Optimization completed.
    -- Stationary point found.

</pre>

=== Vibrations ===

[[File:RumansDisplayVibrationsNotYours.PNG]]

{| class="wikitable" border="3"

! Wavenumber !! Symmetry !! Intensity (au)
|-
| 1090 || A1 || 145
|-
| 1694 || E || 14
|-
| 1694 || E || 14
|-
| 3461 || A1 || 1
|-
| 3590 || E || 0
|-
| 3590 || E || 0
|}

==== Questions on Vibrations ====

1) Modes expected from 3N-6 rule: 3*4-6=6

2) Degenerate Modes: Modes with wavenumbers 1694cm-1 and modes with wavenumbers 3590cm-1

3) Bending Vibrations: 1090cm-1 and 1694cm-1 Bond Stretches: 3461cm-1 and 3590cm-1

4) Highly Symmetric Mode: 3590cm-1 / 1090cm-1

5) Umbrella Mode: 1090cm-1

6) 2 bands

=== Charge Analysis ===

Charge on each H: +0.375

Charge on N: -1.125

Overall Charge on Ammonia: 0

The expected charge values for each Hydrogen would be '''above 0 and below +1''', and ''each Hydrogen would have the same charge value''. The expected charge value on the Nitrogen would be '''-3 multiplied by the charge value of 1 Hydrogen, below 0 and above -3.''' This is because the N-H bond is polar, due to the Nitrogen being highly electronegative when compared to Hydrogen, so electron density in the N-H bond is withdrawn by the Nitrogen. Because the electron density isn't fully withdrawn, the charge values on each Hydrogen would be greater than 0, but less than 1. And the charge value of the Nitrogen would be -3 multiplied by the charge on a single Hydrogen atom in the molecule.

= N2 =

=== Molecule ===

<jmol><jmolApplet>
<title>Optimised Nitrogen</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>RUMANAHMEDN2OPTIMISEPOP.LOG</uploadedFileContents>
</jmolApplet></jmol>

=== Molecule Information ===

Molecule Name: Nitrogen

Calculation Method: RB3LYP

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

Final Energy: E(RB3LYP) = -109.52359111 au

Point Group: DinfH

Bond Length: 1.09200 +- 0.01A

Bond Angle: 180 +- 1*

'''The optimisation file can be accessed by clicking [[Media:RUMANAHMEDN2OPTIMISEPOP.LOG| here]]'''

<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=-3.401012D-13
Optimization completed.
-- Stationary point found.

</pre>

=== Vibrations ===

[[File:RumansN2VibrationsNotYours.PNG]]

{| class="wikitable" border="3"
! Wavenumber !! Symmetry !! Intensity (au) !
|-
| 2457 || SSG || 0
|}

N2 has a single band and is IR inactive.

=== Charge Analysis ===

Charge on each Nitrogen atom: 0

Overall Charge on N2: 0

Expected charge on each Nitrogen: 0

Expected charge across entire molecule: 0

The two atoms in N2 are the same; both are Nitrogen. Because of this, they have equal electronegativities and the bond will not be polar.

= H2 =

=== Molecule ===

<jmol><jmolApplet>
<title>Optimised Hydrogen</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>RUMANAHMEDH2OPTIMISEPOP.LOG</uploadedFileContents>
</jmolApplet></jmol>

=== Molecule Information ===

Molecule Name: Hydrogen

Calculation Method: RB3LYP

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

Final Energy: E(RB3LYP) = -1.17853936 au

Point Group: DinfH

Bond Length: 0.74279 +- 0.01A

Bond Angle: 180 +- 1*

'''The optimisation file can be accessed by clicking [[Media:RUMANAHMEDH2OPTIMISEPOP.LOG| here]]'''

<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>

=== Vibrations ===

[[File:RumansH2VibrationsNotYours.PNG]]

{| class="wikitable" border="3"
! Wavenumber !! Symmetry !! Intensity (au) !
|-
| 4466 || SSG || 0
|}

H2 has a single band and is IR inactive.

=== Charge Analysis ===

Charge on each Hydrogen atom: 0

Overall Charge on H2: 0

Expected charge on each Hydrogen: 0

Expected charge across entire molecule: 0

The two atoms in H2 are the same; both are Hydrogen. Because of this, they have equal electronegativities and the bond will not be polar.

=== ConQuest/CCDC ===

Unique Identifier for complex: GIKGOW01

Link to complex: [https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=GIKGOW01&DatabaseToSearch=Published this is the link]

H-H bond in complex: 0.9080 A

Difference in bond lengths: H-H bond in complex is 0.16521 A longer.

'''The H-H bond in the metal complex is longer because'''

=== Energies ===

====== All to 7 dp ======

E(NH3)= -56.5577687 au

2*E(NH3)= -113.1155375

E(N2)= -109.5235911 au

E(H2)= -1.1785394 au

3*E(H2)= -3.5356181 au

ΔE=2*E(NH3)-[E(N2)+3*E(H2)]= -0.0563283 au
= -147.8900042 KJ/mol (au value multiplied by 2625.5)

The value for ΔE is highly negative, indicating that the reaction is highly exothermic, therefore the Ammonia gas is 147.8 KJ/mol more stable than the reactants.

= CO =

=== Molecule ===

<jmol><jmolApplet>
<title>Optimised Carbon Monoxide</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>RUMANCOOPTIMISEPOP.LOG</uploadedFileContents>
</jmolApplet></jmol>

=== Molecule Information ===

Molecule Name: Carbon Monoxide

Calculation Method: RB3LYP

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

Final Energy: E(RB3LYP) = -113.30945313 au

Point Group: C*v

Bond Length: 1.13786 +- 0.01A

Bond Angle: 180 +- 1°

'''The optimisation file can be accessed by clicking [[Media:RUMANCOOPTIMISEPOP.LOG| here]]'''

<pre>

Item Value Threshold Converged?
Maximum Force 0.000182 0.000450 YES
RMS Force 0.000182 0.000300 YES
Maximum Displacement 0.000072 0.001800 YES
RMS Displacement 0.000101 0.001200 YES
Predicted change in Energy=-1.301714D-08
Optimization completed.
-- Stationary point found.

</pre>

=== Vibrations ===

[[File:RumansCOVibrationsNotYours.PNG]]

{| class="wikitable" border="3"
! Wavenumber !! Symmetry !! Intensity (au) !
|-
| 2210 || SG || 70
|}

CO has a single band and is IR active.

=== Charge Analysis ===

Charge on Carbon: +0.506

Charge on Oxygen: -0.506

Overall Charge on Carbon Monoxide: 0

Expected charge on Carbon: 0 < Q1 < +1

Expected charge on Oxygen: -Q1 ( -1 < Q2 < 0)

Expected charge across entire molecule: 0

Oxygen has a higher electronegativity than carbon, so electrons within the C-O triple bond will be withdrawn by the oxygen, causing the Carbon to be slightly positively charged, and the Oxygen to become slightly negatively charged.

Rep:Mod:RumanAhmedsNH3Stuff

2019-03-14T09:45:34Z

Mra1018: