ChemWiki - User contributions [en]

User:FER1STY

2019-03-08T12:11:15Z

Fv3918:

=== NH3 Molecule ===

{| class="wikitable" border="1"
! colspan="2" style="text-align: center;"|NH3
|-
| Molecule name || Ammonia
|-
| calculation method || RB3LYP
|-
| basis set || 6-31G(d,p)
|-
| final energy E in atomic units || -56.55776873
|-
| point group || C3V
|}

<jmol><jmolApplet>
<title>NH3</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>FV3918_NH3_OPT.LOG</uploadedFileContents>
</jmolApplet></jmol>
[[Media:FV3918_NH3_OPT.LOG| NH3 log file]]

==== Vibrational modes of NH3 ====
[[File:Vibration_NH3.png|300px]]
{| class="wikitable" border="1"
! colspan="3" style="text-align: center;"|N2
|-
| Mode # || Frequency || IR
|-
| 1 || 1090 || 145
|-
| 2 || 1694 || 14
|-
| 3 || 1694 || 14
|-
| 4 || 3461 || 1
|-
| 5 || 3590 || 0
|-
| 6 || 3590 || 0
|}

Mode 1
[[File:NH3_mode1_FV.png|350px]]

Mode 2
[[File:NH3_mode2_FV.png|350px]]

Mode 3
[[File:NH3_mode3_FV.png|350px]]

Mode 4
[[File:NH3_mode4_FV.png|350px]]

Mode 5
[[File:NH3_mode5_FV.png|350px]]

Mode 6
[[File:NH3_mode6_FV.png|350px]]

:From the 3N-6 rule 6 vibrational modes are expected.
:Modes 2 and 3 and modes 5 and 6 are degenerate.
:Modes 1,2 and 3 are bond bends and modes 4,5 and 6 are bond stretches.
:Mode 4 is highly symetrical as its a symerical stretch of all bonds.
:Mode 1 is called umbrella mode.
:2 bands are expected in the vibrational spectrum of Ammonia as it has 2 IR active vibrational modes at different frequencies.
==== Partial atomic charges on NH3 ====
[[File:Charges_NH3.png|350px]]
:Nitrogen has a higher electronegativity than Hydrogen so we would expect it to be partially negative and Hydrogen partially possitive. Also Nitrogen is bonded to 3 Hydrogen atoms so the negative charge on the nitrogen must be 3 times greater than the possitive charge on each hydrogen atom

=== N2 Molecule ===
{| class="wikitable" border="1"
! colspan="2" style="text-align: center;"|N2
|-
| Molecule name || Nitrogen
|-
| calculation method || RB3LYP
|-
| basis set || 6-31G(d,p)
|-
| final energy E in atomic units || -109.52412868
|-
| point group || D∞h
|}

<jmol><jmolApplet>
<title>N2</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>FV3918_N2_OPT.LOG</uploadedFileContents>
</jmolApplet></jmol>
[[Media:FV3918_N2_OPT.LOG| N2 log file]]

==== Vibration of N2 ====
[[File:Vibration_N2_FV.png|300px]]
:N2 is a diatomic linear molecule so we expect 1 vibrational mode according to the 3N-5 rule which is what we expect.
:Nitrogen is only bonded to another nitrogen atom. They have the same electronegative so there are no partial charges or overall dipole

=== H2 Molecule ===
{| class="wikitable" border="1"
! colspan="2" style="text-align: center;"|N2
|-
| Molecule name || Hydrogen
|-
| calculation method || RB3LYP
|-
| basis set || 6-31G(d,p)
|-
| final energy E in atomic units || -1.17853936
|-
| point group || D∞h
|}

<jmol><jmolApplet>
<title>H2</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>FV3918_H2_OPT.LOG</uploadedFileContents>
</jmolApplet></jmol>
[[Media:FV3918_H2_OPT.LOG| H2 log file]]

==== Vibration of H2 ====
[[File:Vibration_H2_FV.png|300px]]
:Like N2 H2 is also diatomic and linear so has 1 vibrational mode.
:It also has no partial charges for the same reason as nitrogen

==== H2 complex ====
:[[https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=CEJDEA&DatabaseToSearch=Published| (σ2-Dihydrogen)-tricarbonyl-bis(tri-isopropylphosphine)-tungsten]] is a crystal that complexes tungsten with hydrogen. H2's coordination number is 2. The crystal's unique identifier is CEJDEA. The H-H bond length found in the H2 molecule is 0.74Å and the H-H bond length found on the complex is 0.76Å. This difference might be due to the fact that H2 only has 2 electrons which are in the H-H bond so when it complexes the bond could loose strength. Another possible reason for this difference is that the bond length in the H2 molecule was found running an optimisation and the bond length in the H2 complex was obtained from a reported structure.
=== Energy for the synthesis of ammonia ===
{| class="wikitable" border="1"
! colspan="2" style="text-align: center;"|N2 + 3H2 -> 2NH3
|-
| E(NH3) || -56.55776873
|-
| 2*E(NH3) || −113.1155375
|-
| E(N2) || -109.52412868
|-
| E(H2) || -1.17853936
|-
| 3*E(H2) || −3.53561808
|-
| ΔE(Atomic units) || −0.05579074
|-
| ΔE(kJmol-1) || −146.4785879
|}
:The process is exothermic so the ammonia product is more stable than the gaseous reactants

=== CO2 molecule ===
{| class="wikitable" border="1"
! colspan="2" style="text-align: center;"|CO2
|-
| Molecule name || Carbon dioxide
|-
| calculation method || RB3LYP
|-
| basis set || 6-31G(d,p)
|-
| final energy E in atomic units || -188.58093945
|-
| point group || D∞h
|}

<jmol><jmolApplet>
<title>CO2</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>FV3918_CO2_OPT.LOG</uploadedFileContents>
</jmolApplet></jmol>
[[Media:FV3918_CO2_OPT.LOG| CO2 log file]]
Vibration_CO2_FV.png
==== Vibrational modes of CO2 ====
[[File:Vibration_CO2_FV.png|300px]]
{| class="wikitable" border="1"
! colspan="3" style="text-align: center;"|CO2
|-
| Mode # || Frequency || IR
|-
| 1 || 640 || 31
|-
| 2 || 640 || 31
|-
| 3 || 1372 || 0
|-
| 4 || 2436 || 546
|}

Mode 1
[[File:CO2_mode1_FV.png|350px]]

Mode 2
[[File:CO2_mode2_FV.png|350px]]

Mode 3
[[File:CO2_mode3_FV.png|350px]]

Mode 4
[[File:CO2_mode4_FV.png|350px]]

:From the 3N-5 rule 4 vibrational modes are expected.
:Modes 1 and 2 degenerate.
:Modes 1 and 2 are bond bends and modes 3 and 4 are bond stretches.
:Mode 3 is highly symetrical as its a symerical stretch.
:2 bands are expected in the vibrational spectrum of carbon dioxide as it has vibrational 2 IR active modes at different frequencies.

==== Partial atomic charges on CO2 ====
[[File:Charges_CO2_FV.png|350px]]
:Although CO2 has no overall dipole the C=O bonds are polar. Oxygen is more electronegative than carbon so the oxygen atoms have a partial negative charge and the carbon atom has a positive charge 2 times larger than the negative charge on the oxygen atoms.

==== Molecular orbitals of CO2 ====
:The energy in a molecular orbital depends on 2 factors. How strong the overlap between the orbitals is and how many nodes there are. Molecular orbitals 2, 4, 5, 6 and 7 of CO2 are shown as they illustrate very clearly the effect of both of these factors. Despite having one node, MO2 is much lower in energy than MO4 which has no nodes. This is due to the strong overlap between the atomic orbitals used to form the molecular orbitals (the pictures are to a different scale so the overlap is weaker in MO4 than it looks). Molecular orbitals 4, 5, 6, and 7 show how an increasing number of nodes increases the energy .
MO2
[[File:CO2_MO2_FV.png|350px]]

MO4
[[File:CO2_MO4_FV.png|350px]]

MO5
[[File:CO2_MO5_FV.png|350px]]

MO6
[[File:CO2_MO6_FV.png|350px]]

MO7
[[File:CO2_MO7_FV.png|350px]]

User:FER1STY

2019-03-08T12:09:55Z

Fv3918:

=== NH3 Molecule ===

{| class="wikitable" border="1"
! colspan="2" style="text-align: center;"|NH3
|-
| Molecule name || Ammonia
|-
| calculation method || RB3LYP
|-
| basis set || 6-31G(d,p)
|-
| final energy E in atomic units || -56.55776873
|-
| point group || C3V
|}

<jmol><jmolApplet>
<title>NH3</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>FV3918_NH3_OPT.LOG</uploadedFileContents>
</jmolApplet></jmol>
[[Media:FV3918_NH3_OPT.LOG| NH3 log file]]

==== Vibrational modes of NH3 ====
[[File:Vibration_NH3.png|300px]]
{| class="wikitable" border="1"
! colspan="3" style="text-align: center;"|N2
|-
| Mode # || Frequency || IR
|-
| 1 || 1090 || 145
|-
| 2 || 1694 || 14
|-
| 3 || 1694 || 14
|-
| 4 || 3461 || 1
|-
| 5 || 3590 || 0
|-
| 6 || 3590 || 0
|}

Mode 1
[[File:NH3_mode1_FV.png|350px]]

Mode 2
[[File:NH3_mode2_FV.png|350px]]

Mode 3
[[File:NH3_mode3_FV.png|350px]]

Mode 4
[[File:NH3_mode4_FV.png|350px]]

Mode 5
[[File:NH3_mode5_FV.png|350px]]

Mode 6
[[File:NH3_mode6_FV.png|350px]]

:From the 3N-6 rule 6 vibrational modes are expected.
:Modes 2 and 3 and modes 5 and 6 are degenerate.
:Modes 1,2 and 3 are bond bends and modes 4,5 and 6 are bond stretches.
:Mode 4 is highly symetrical as its a symerical stretch of all bonds.
:Mode 1 is called umbrella mode.
:2 bands are expected in the vibrational spectrum of Ammonia as it has 2 IR active vibrational modes at different frequencies.
==== Partial atomic charges on NH3 ====
[[File:Charges_NH3.png|350px]]
:Nitrogen has a higher electronegativity than Hydrogen so we would expect it to be partially negative and Hydrogen partially possitive. Also Nitrogen is bonded to 3 Hydrogen atoms so the negative charge on the nitrogen must be 3 times greater than the possitive charge on each hydrogen atom

=== N2 Molecule ===
{| class="wikitable" border="1"
! colspan="2" style="text-align: center;"|N2
|-
| Molecule name || Nitrogen
|-
| calculation method || RB3LYP
|-
| basis set || 6-31G(d,p)
|-
| final energy E in atomic units || -109.52412868
|-
| point group || D∞h
|}

<jmol><jmolApplet>
<title>N2</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>FV3918_N2_OPT.LOG</uploadedFileContents>
</jmolApplet></jmol>
[[Media:FV3918_N2_OPT.LOG| N2 log file]]

==== Vibration of N2 ====
[[File:Vibration_N2_FV.png|300px]]
:N2 is a diatomic linear molecule so we expect 1 vibrational mode according to the 3N-5 rule which is what we expect.
:Nitrogen is only bonded to another nitrogen atom. They have the same electronegative so there are no partial charges or overall dipole

=== H2 Molecule ===
{| class="wikitable" border="1"
! colspan="2" style="text-align: center;"|N2
|-
| Molecule name || Hydrogen
|-
| calculation method || RB3LYP
|-
| basis set || 6-31G(d,p)
|-
| final energy E in atomic units || -1.17853936
|-
| point group || D∞h
|}

<jmol><jmolApplet>
<title>H2</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>FV3918_H2_OPT.LOG</uploadedFileContents>
</jmolApplet></jmol>
[[Media:FV3918_H2_OPT.LOG| H2 log file]]

==== Vibration of H2 ====
[[File:Vibration_H2_FV.png|300px]]
:Like N2 H2 is also diatomic and linear so has 1 vibrational mode.
:It also has no partial charges for the same reason as nitrogen

==== H2 complex ====
:[[https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=CEJDEA&DatabaseToSearch=Published| (σ2-Dihydrogen)-tricarbonyl-bis(tri-isopropylphosphine)-tungsten]] is a crystal that complexes tungsten with hydrogen. H2's coordination number is 2. The crystal's unique identifier is CEJDEA. The H-H bond length found in the H2 molecule is 0.74Å and the H-H bond length found on the complex is 0.76Å. This difference might be due to the fact that H2 only has 2 electrons which are in the H-H bond so when it complexes the bond could loose strength. Another possible reason for this difference is that the bond length in the H2 molecule was found running an optimisation and the bond length in the H2 complex was obtained from a reported structure.
=== Energy for the synthesis of ammonia ===
{| class="wikitable" border="1"
! colspan="2" style="text-align: center;"|N2 + 3H2 -> 2NH3
|-
| E(NH3) || -56.55776873
|-
| 2*E(NH3) || −113.1155375
|-
| E(N2) || -109.52412868
|-
| E(H2) || -1.17853936
|-
| 3*E(H2) || −3.53561808
|-
| ΔE(Atomic units) || −0.05579074
|-
| ΔE(kJmol-1) || −146.4785879
|}
:The process is exothermic so the ammonia product is more stable than the gaseous reactants

=== CO2 molecule ===
{| class="wikitable" border="1"
! colspan="2" style="text-align: center;"|CO2
|-
| Molecule name || Carbon dioxide
|-
| calculation method || RB3LYP
|-
| basis set || 6-31G(d,p)
|-
| final energy E in atomic units || -188.58093945
|-
| point group || D∞h
|}

<jmol><jmolApplet>
<title>CO2</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>FV3918_CO2_OPT.LOG</uploadedFileContents>
</jmolApplet></jmol>
[[Media:FV3918_CO2_OPT.LOG| CO2 log file]]
Vibration_CO2_FV.png
==== Vibrational modes of CO2 ====
[[File:Vibration_CO2_FV.png|300px]]
{| class="wikitable" border="1"
! colspan="3" style="text-align: center;"|CO2
|-
| Mode # || Frequency || IR
|-
| 1 || 640 || 31
|-
| 2 || 640 || 31
|-
| 3 || 1372 || 0
|-
| 4 || 2436 || 546
|}

Mode 1
[[File:CO2_mode1_FV.png|350px]]

Mode 2
[[File:CO2_mode2_FV.png|350px]]

Mode 3
[[File:CO2_mode3_FV.png|350px]]

Mode 4
[[File:CO2_mode4_FV.png|350px]]

:From the 3N-5 rule 4 vibrational modes are expected.
:Modes 1 and 2 degenerate.
:Modes 1 and 2 are bond bends and modes 3 and 4 are bond stretches.
:Mode 3 is highly symetrical as its a symerical stretch.
:2 bands are expected in the vibrational spectrum of carbon dioxide as it has vibrational 2 IR active modes at different frequencies.

==== Partial atomic charges on CO2 ====
[[File:Charges_CO2_FV.png|350px]]
:Although CO2 has no overall dipole the C=O bonds are polar. Oxygen is more electronegative than carbon so the oxygen atoms have a partial negative charge and the carbon atom has a positive charge 2 times larger than the negative charge on the oxygen atoms.

==== Molecular orbitals of CO2 ====
:The energy in a molecular orbital depends on 2 factors. How strong the overlap between the orbitals is and how many nodes there are. Molecular orbitals 2, 4, 5, 6 and 7 of CO2 are shown as they illustrate very clearly the effect of both of these factors. Despite having one node, MO2 is much lower in energy than MO4 which has no nodes. This is due to the strong overlap between the atomic orbitals used to form the molecular orbitals (the pictures are to a different scale so the overlap is weaker in MO4 than it looks). Molecular orbitals 4, 5, 6, and 7 show how an increasing number of nodes increases the energy .
MO2
[[File:CO2_MO2_FV.png|350px]]

MO4
[[File:CO2_MO4_FV.png|350px]]

MO5
[[File:CO2_MO5_FV.png|350px]]

MO6
[[File:CO2_MO6_FV.png|350px]]

MO7
[[File:CO2_MO7_FV.png|350px]]

File:CO2 MO7 FV.png

2019-03-07T15:19:26Z

Fv3918:

File:CO2 MO6 FV.png

2019-03-07T15:19:13Z

Fv3918:

File:CO2 MO5 FV.png

2019-03-07T15:18:57Z

Fv3918:

File:CO2 MO4 FV.png

2019-03-07T15:18:41Z

Fv3918:

File:CO2 MO2 FV.png

2019-03-07T15:18:22Z

Fv3918:

User:FER1STY

2019-03-07T12:29:50Z

Fv3918:

=== NH3 Molecule ===

{| class="wikitable" border="1"
! colspan="2" style="text-align: center;"|NH3
|-
| Molecule name || Ammonia
|-
| calculation method || RB3LYP
|-
| basis set || 6-31G(d,p)
|-
| final energy E in atomic units || -56.55776873
|-
| point group || C3V
|}

<jmol><jmolApplet>
<title>NH3</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>FV3918_NH3_OPT.LOG</uploadedFileContents>
</jmolApplet></jmol>
[[Media:FV3918_NH3_OPT.LOG| NH3 log file]]

==== Vibrational modes of NH3 ====
[[File:Vibration_NH3.png|300px]]
{| class="wikitable" border="1"
! colspan="3" style="text-align: center;"|N2
|-
| Mode # || Frequency || IR
|-
| 1 || 1090 || 145
|-
| 2 || 1694 || 14
|-
| 3 || 1694 || 14
|-
| 4 || 3461 || 1
|-
| 5 || 3590 || 0
|-
| 6 || 3590 || 0
|}

Mode 1
[[File:NH3_mode1_FV.png|350px]]

Mode 2
[[File:NH3_mode2_FV.png|350px]]

Mode 3
[[File:NH3_mode3_FV.png|350px]]

Mode 4
[[File:NH3_mode4_FV.png|350px]]

Mode 5
[[File:NH3_mode5_FV.png|350px]]

Mode 6
[[File:NH3_mode6_FV.png|350px]]

:From the 3N-6 rule 6 vibrational modes are expected.
:Modes 2 and 3 and modes 5 and 6 are degenerate.
:Modes 1,2 and 3 are bond bends and modes 4,5 and 6 are bond stretches.
:Mode 4 is highly symetrical as its a symerical stretch of all bonds.
:Mode 1 is called umbrella mode.
:2 bands are expected in the vibrational spectrum of Ammonia as it has 2 IR active vibrational modes at different frequencies.
==== Partial atomic charges on NH3 ====
[[File:Charges_NH3.png|350px]]
:Nitrogen has a higher electronegativity than Hydrogen so we would expect it to be partially negative and Hydrogen partially possitive. Also Nitrogen is bonded to 3 Hydrogen atoms so the negative charge on the nitrogen must be 3 times greater than the possitive charge on each hydrogen atom

=== N2 Molecule ===
{| class="wikitable" border="1"
! colspan="2" style="text-align: center;"|N2
|-
| Molecule name || Nitrogen
|-
| calculation method || RB3LYP
|-
| basis set || 6-31G(d,p)
|-
| final energy E in atomic units || -109.52412868
|-
| point group || D∞h
|}

<jmol><jmolApplet>
<title>N2</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>FV3918_N2_OPT.LOG</uploadedFileContents>
</jmolApplet></jmol>
[[Media:FV3918_N2_OPT.LOG| N2 log file]]

==== Vibration of N2 ====
[[File:Vibration_N2_FV.png|300px]]
:N2 is a diatomic linear molecule so we expect 1 vibrational mode according to the 3N-5 rule which is what we expect.
:Nitrogen is only bonded to another nitrogen atom. They have the same electronegative so there are no partial charges or overall dipole

=== H2 Molecule ===
{| class="wikitable" border="1"
! colspan="2" style="text-align: center;"|N2
|-
| Molecule name || Hydrogen
|-
| calculation method || RB3LYP
|-
| basis set || 6-31G(d,p)
|-
| final energy E in atomic units || -1.17853936
|-
| point group || D∞h
|}

<jmol><jmolApplet>
<title>H2</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>FV3918_H2_OPT.LOG</uploadedFileContents>
</jmolApplet></jmol>
[[Media:FV3918_H2_OPT.LOG| H2 log file]]

==== Vibration of H2 ====
[[File:Vibration_H2_FV.png|300px]]
:Like N2 H2 is also diatomic and linear so has 1 vibrational mode.
:It also has no partial charges for the same reason as nitrogen

==== H2 complex ====
:[[https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=CEJDEA&DatabaseToSearch=Published| (σ2-Dihydrogen)-tricarbonyl-bis(tri-isopropylphosphine)-tungsten]] is a crystal that complexes tungsten with hydrogen. H2's coordination number is 2. The crystal's unique identifier is CEJDEA. The H-H bond length found in the H2 molecule is 0.74Å and the H-H bond length found on the complex is 0.76Å. This difference might be due to the fact that H2 only has 2 electrons which are in the H-H bond so when it complexes the bond could loose strength. Another possible reason for this difference is that the bond length in the H2 molecule was found running an optimisation and the bond length in the H2 complex was obtained from a reported structure.
=== Energy for the synthesis of ammonia ===
{| class="wikitable" border="1"
! colspan="2" style="text-align: center;"|N2 + 3H2 -> 2NH3
|-
| E(NH3) || -56.55776873
|-
| 2*E(NH3) || −113.1155375
|-
| E(N2) || -109.52412868
|-
| E(H2) || -1.17853936
|-
| 3*E(H2) || −3.53561808
|-
| ΔE(Atomic units) || −0.05579074
|-
| ΔE(kJmol-1) || −146.4785879
|}
:The process is exothermic so the ammonia product is more stable than the gaseous reactants

=== CO2 molecule ===
{| class="wikitable" border="1"
! colspan="2" style="text-align: center;"|CO2
|-
| Molecule name || Carbon dioxide
|-
| calculation method || RB3LYP
|-
| basis set || 6-31G(d,p)
|-
| final energy E in atomic units || -188.58093945
|-
| point group || D∞h
|}

<jmol><jmolApplet>
<title>CO2</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>FV3918_CO2_OPT.LOG</uploadedFileContents>
</jmolApplet></jmol>
[[Media:FV3918_CO2_OPT.LOG| CO2 log file]]
Vibration_CO2_FV.png
==== Vibrational modes of CO2 ====
[[File:Vibration_CO2_FV.png|300px]]
{| class="wikitable" border="1"
! colspan="3" style="text-align: center;"|CO2
|-
| Mode # || Frequency || IR
|-
| 1 || 640 || 31
|-
| 2 || 640 || 31
|-
| 3 || 1372 || 0
|-
| 4 || 2436 || 546
|}

Mode 1
[[File:CO2_mode1_FV.png|350px]]

Mode 2
[[File:CO2_mode2_FV.png|350px]]

Mode 3
[[File:CO2_mode3_FV.png|350px]]

Mode 4
[[File:CO2_mode4_FV.png|350px]]

:From the 3N-5 rule 4 vibrational modes are expected.
:Modes 1 and 2 degenerate.
:Modes 1 and 2 are bond bends and modes 3 and 4 are bond stretches.
:Mode 3 is highly symetrical as its a symerical stretch.
:2 bands are expected in the vibrational spectrum of carbon dioxide as it has vibrational 2 IR active modes at different frequencies.

==== Partial atomic charges on CO2 ====
[[File:Charges_CO2_FV.png|350px]]
:Although CO2 has no overall dipole the C=O bonds are polar. Oxygen is more electronegative than carbon so the oxygen atoms have a partial negative charge and the carbon atom has a positive charge 2 times larger than the negative charge on the oxygen atoms.

File:Charges CO2 FV.png

2019-03-07T12:21:30Z

Fv3918:

User:FER1STY

2019-03-07T11:53:59Z

Fv3918:

=== NH3 Molecule ===

{| class="wikitable" border="1"
! colspan="2" style="text-align: center;"|NH3
|-
| Molecule name || Ammonia
|-
| calculation method || RB3LYP
|-
| basis set || 6-31G(d,p)
|-
| final energy E in atomic units || -56.55776873
|-
| point group || C3V
|}

<jmol><jmolApplet>
<title>NH3</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>FV3918_NH3_OPT.LOG</uploadedFileContents>
</jmolApplet></jmol>
[[Media:FV3918_NH3_OPT.LOG| NH3 log file]]

==== Vibrational modes of NH3 ====
[[File:Vibration_NH3.png|300px]]
{| class="wikitable" border="1"
! colspan="3" style="text-align: center;"|N2
|-
| Mode # || Frequency || IR
|-
| 1 || 1090 || 145
|-
| 2 || 1694 || 14
|-
| 3 || 1694 || 14
|-
| 4 || 3461 || 1
|-
| 5 || 3590 || 0
|-
| 6 || 3590 || 0
|}

Mode 1
[[File:NH3_mode1_FV.png|350px]]

Mode 2
[[File:NH3_mode2_FV.png|350px]]

Mode 3
[[File:NH3_mode3_FV.png|350px]]

Mode 4
[[File:NH3_mode4_FV.png|350px]]

Mode 5
[[File:NH3_mode5_FV.png|350px]]

Mode 6
[[File:NH3_mode6_FV.png|350px]]

:From the 3N-6 rule 6 vibrational modes are expected.
:Modes 2 and 3 and modes 5 and 6 are degenerate.
:Modes 1,2 and 3 are bond bends and modes 4,5 and 6 are bond stretches.
:Mode 4 is highly symetrical as its a symerical stretch of all bonds.
:Mode 1 is called umbrella mode.
:2 bands are expected in the vibrational spectrum of Ammonia as it has 2 IR active vibrational modes at different frequencies.
==== Partial atomic charges on NH3 ====
[[File:Charges_NH3.png|350px]]
:Nitrogen has a higher electronegativity than Hydrogen so we would expect it to be partially negative and Hydrogen partially possitive. Also Nitrogen is bonded to 3 Hydrogen atoms so the negative charge on the nitrogen must be 3 times greater than the possitive charge on each hydrogen atom

=== N2 Molecule ===
{| class="wikitable" border="1"
! colspan="2" style="text-align: center;"|N2
|-
| Molecule name || Nitrogen
|-
| calculation method || RB3LYP
|-
| basis set || 6-31G(d,p)
|-
| final energy E in atomic units || -109.52412868
|-
| point group || D∞h
|}

<jmol><jmolApplet>
<title>N2</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>FV3918_N2_OPT.LOG</uploadedFileContents>
</jmolApplet></jmol>
[[Media:FV3918_N2_OPT.LOG| N2 log file]]

==== Vibration of N2 ====
[[File:Vibration_N2_FV.png|300px]]
:N2 is a diatomic linear molecule so we expect 1 vibrational mode according to the 3N-5 rule which is what we expect.
:Nitrogen is only bonded to another nitrogen atom. They have the same electronegative so there are no partial charges or overall dipole

=== H2 Molecule ===
{| class="wikitable" border="1"
! colspan="2" style="text-align: center;"|N2
|-
| Molecule name || Hydrogen
|-
| calculation method || RB3LYP
|-
| basis set || 6-31G(d,p)
|-
| final energy E in atomic units || -1.17853936
|-
| point group || D∞h
|}

<jmol><jmolApplet>
<title>H2</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>FV3918_H2_OPT.LOG</uploadedFileContents>
</jmolApplet></jmol>
[[Media:FV3918_H2_OPT.LOG| H2 log file]]

==== Vibration of H2 ====
[[File:Vibration_H2_FV.png|300px]]
:Like N2 H2 is also diatomic and linear so has 1 vibrational mode.
:It also has no partial charges for the same reason as nitrogen

==== H2 complex ====
:[[https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=CEJDEA&DatabaseToSearch=Published| (σ2-Dihydrogen)-tricarbonyl-bis(tri-isopropylphosphine)-tungsten]] is a crystal that complexes tungsten with hydrogen. H2's coordination number is 2. The crystal's unique identifier is CEJDEA. The H-H bond length found in the H2 molecule is 0.74Å and the H-H bond length found on the complex is 0.76Å. This difference might be due to the fact that H2 only has 2 electrons which are in the H-H bond so when it complexes the bond could loose strength. Another possible reason for this difference is that the bond length in the H2 molecule was found running an optimisation and the bond length in the H2 complex was obtained from a reported structure.
=== Energy for the synthesis of ammonia ===
{| class="wikitable" border="1"
! colspan="2" style="text-align: center;"|N2 + 3H2 -> 2NH3
|-
| E(NH3) || -56.55776873
|-
| 2*E(NH3) || −113.1155375
|-
| E(N2) || -109.52412868
|-
| E(H2) || -1.17853936
|-
| 3*E(H2) || −3.53561808
|-
| ΔE(Atomic units) || −0.05579074
|-
| ΔE(kJmol-1) || −146.4785879
|}
:The process is exothermic so the ammonia product is more stable than the gaseous reactants

=== CO2 molecule ===
{| class="wikitable" border="1"
! colspan="2" style="text-align: center;"|CO2
|-
| Molecule name || Carbon dioxide
|-
| calculation method || RB3LYP
|-
| basis set || 6-31G(d,p)
|-
| final energy E in atomic units || -188.58093945
|-
| point group || D∞h
|}

<jmol><jmolApplet>
<title>CO2</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>FV3918_CO2_OPT.LOG</uploadedFileContents>
</jmolApplet></jmol>
[[Media:FV3918_CO2_OPT.LOG| CO2 log file]]
Vibration_CO2_FV.png
==== Vibrational modes of CO2 ====
[[File:Vibration_CO2_FV.png|300px]]
{| class="wikitable" border="1"
! colspan="3" style="text-align: center;"|CO2
|-
| Mode # || Frequency || IR
|-
| 1 || 640 || 31
|-
| 2 || 640 || 31
|-
| 3 || 1372 || 0
|-
| 4 || 2436 || 546
|}

Mode 1
[[File:CO2_mode1_FV.png|350px]]

Mode 2
[[File:CO2_mode2_FV.png|350px]]

Mode 3
[[File:CO2_mode3_FV.png|350px]]

Mode 4
[[File:CO2_mode4_FV.png|350px]]

:From the 3N-5 rule 4 vibrational modes are expected.
:Modes 1 and 2 degenerate.
:Modes 1 and 2 are bond bends and modes 3 and 4 are bond stretches.
:Mode 3 is highly symetrical as its a symerical stretch.
:2 bands are expected in the vibrational spectrum of Carbon dioxide as it has vibrational 2 IR active modes at different frequencies.

User:FER1STY

2019-03-07T11:42:53Z

Fv3918:

=== NH3 Molecule ===

{| class="wikitable" border="1"
! colspan="2" style="text-align: center;"|NH3
|-
| Molecule name || Ammonia
|-
| calculation method || RB3LYP
|-
| basis set || 6-31G(d,p)
|-
| final energy E in atomic units || -56.55776873
|-
| point group || C3V
|}

<jmol><jmolApplet>
<title>NH3</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>FV3918_NH3_OPT.LOG</uploadedFileContents>
</jmolApplet></jmol>
[[Media:FV3918_NH3_OPT.LOG| NH3 log file]]

==== Vibrational modes of NH3 ====
[[File:Vibration_NH3.png|300px]]
{| class="wikitable" border="1"
! colspan="3" style="text-align: center;"|N2
|-
| Mode # || Frequency || IR
|-
| 1 || 1090 || 145
|-
| 2 || 1694 || 14
|-
| 3 || 1694 || 14
|-
| 4 || 3461 || 1
|-
| 5 || 3590 || 0
|-
| 6 || 3590 || 0
|}

Mode 1
[[File:NH3_mode1_FV.png|350px]]

Mode 2
[[File:NH3_mode2_FV.png|350px]]

Mode 3
[[File:NH3_mode3_FV.png|350px]]

Mode 4
[[File:NH3_mode4_FV.png|350px]]

Mode 5
[[File:NH3_mode5_FV.png|350px]]

Mode 6
[[File:NH3_mode6_FV.png|350px]]

:From the 3N-6 rule 6 vibrational modes are expected.
:Modes 2 and 3 and modes 5 and 6 are degenerate.
:Modes 1,2 and 3 are bond bends and modes 4,5 and 6 are bond stretches.
:Mode 4 is highly symetrical as its a symerical stretch of all bonds.
:Mode 1 is called umbrella mode.
:2 bands are expected in the vibrational spectrum of Ammonia as it has vibrational modes at 2 different energies with a visible amplitude.
==== Partial atomic charges on NH3 ====
[[File:Charges_NH3.png|350px]]
:Nitrogen has a higher electronegativity than Hydrogen so we would expect it to be partially negative and Hydrogen partially possitive. Also Nitrogen is bonded to 3 Hydrogen atoms so the negative charge on the nitrogen must be 3 times greater than the possitive charge on each hydrogen atom

=== N2 Molecule ===
{| class="wikitable" border="1"
! colspan="2" style="text-align: center;"|N2
|-
| Molecule name || Nitrogen
|-
| calculation method || RB3LYP
|-
| basis set || 6-31G(d,p)
|-
| final energy E in atomic units || -109.52412868
|-
| point group || D∞h
|}

<jmol><jmolApplet>
<title>N2</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>FV3918_N2_OPT.LOG</uploadedFileContents>
</jmolApplet></jmol>
[[Media:FV3918_N2_OPT.LOG| N2 log file]]

==== Vibration of N2 ====
[[File:Vibration_N2_FV.png|300px]]
:N2 is a diatomic linear molecule so we expect 1 vibrational mode according to the 3N-5 rule which is what we expect.
:Nitrogen is only bonded to another nitrogen atom. They have the same electronegative so there are no partial charges or overall dipole

=== H2 Molecule ===
{| class="wikitable" border="1"
! colspan="2" style="text-align: center;"|N2
|-
| Molecule name || Hydrogen
|-
| calculation method || RB3LYP
|-
| basis set || 6-31G(d,p)
|-
| final energy E in atomic units || -1.17853936
|-
| point group || D∞h
|}

<jmol><jmolApplet>
<title>H2</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>FV3918_H2_OPT.LOG</uploadedFileContents>
</jmolApplet></jmol>
[[Media:FV3918_H2_OPT.LOG| H2 log file]]

==== Vibration of H2 ====
[[File:Vibration_H2_FV.png|300px]]
:Like N2 H2 is also diatomic and linear so has 1 vibrational mode.
:It also has no partial charges for the same reason as nitrogen

==== H2 complex ====
:[[https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=CEJDEA&DatabaseToSearch=Published| (σ2-Dihydrogen)-tricarbonyl-bis(tri-isopropylphosphine)-tungsten]] is a crystal that complexes tungsten with hydrogen. H2's coordination number is 2. The crystal's unique identifier is CEJDEA. The H-H bond length found in the H2 molecule is 0.74Å and the H-H bond length found on the complex is 0.76Å. This difference might be due to the fact that H2 only has 2 electrons which are in the H-H bond so when it complexes the bond could loose strength. Another possible reason for this difference is that the bond length in the H2 molecule was found running an optimisation and the bond length in the H2 complex was obtained from a reported structure.
=== Energy for the synthesis of ammonia ===
{| class="wikitable" border="1"
! colspan="2" style="text-align: center;"|N2 + 3H2 -> 2NH3
|-
| E(NH3) || -56.55776873
|-
| 2*E(NH3) || −113.1155375
|-
| E(N2) || -109.52412868
|-
| E(H2) || -1.17853936
|-
| 3*E(H2) || −3.53561808
|-
| ΔE(Atomic units) || −0.05579074
|-
| ΔE(kJmol-1) || −146.4785879
|}
:The process is exothermic so the ammonia product is more stable than the gaseous reactants

=== CO2 molecule ===
{| class="wikitable" border="1"
! colspan="2" style="text-align: center;"|CO2
|-
| Molecule name || Carbon dioxide
|-
| calculation method || RB3LYP
|-
| basis set || 6-31G(d,p)
|-
| final energy E in atomic units || -188.58093945
|-
| point group || D∞h
|}

<jmol><jmolApplet>
<title>CO2</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>FV3918_CO2_OPT.LOG</uploadedFileContents>
</jmolApplet></jmol>
[[Media:FV3918_CO2_OPT.LOG| CO2 log file]]
Vibration_CO2_FV.png
==== Vibrational modes of CO2 ====
[[File:Vibration_CO2_FV.png|300px]]
{| class="wikitable" border="1"
! colspan="3" style="text-align: center;"|CO2
|-
| Mode # || Frequency || IR
|-
| 1 || 640 || 31
|-
| 2 || 640 || 31
|-
| 3 || 1372 || 0
|-
| 4 || 2436 || 546
|}

Mode 1
[[File:CO2_mode1_FV.png|350px]]

Mode 2
[[File:CO2_mode2_FV.png|350px]]

Mode 3
[[File:CO2_mode3_FV.png|350px]]

Mode 4
[[File:CO2_mode4_FV.png|350px]]

File:CO2 mode4 FV.png

2019-03-07T11:38:51Z

Fv3918:

File:CO2 mode3 FV.png

2019-03-07T11:38:38Z

Fv3918:

File:CO2 mode2 FV.png

2019-03-07T11:38:26Z

Fv3918:

File:CO2 mode1 FV.png

2019-03-07T11:38:11Z

Fv3918:

User:FER1STY

2019-03-07T11:32:08Z

Fv3918:

=== NH3 Molecule ===

{| class="wikitable" border="1"
! colspan="2" style="text-align: center;"|NH3
|-
| Molecule name || Ammonia
|-
| calculation method || RB3LYP
|-
| basis set || 6-31G(d,p)
|-
| final energy E in atomic units || -56.55776873
|-
| point group || C3V
|}

<jmol><jmolApplet>
<title>NH3</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>FV3918_NH3_OPT.LOG</uploadedFileContents>
</jmolApplet></jmol>
[[Media:FV3918_NH3_OPT.LOG| NH3 log file]]

==== Vibrational modes of NH3 ====
[[File:Vibration_NH3.png|300px]]
{| class="wikitable" border="1"
! colspan="3" style="text-align: center;"|N2
|-
| Mode # || Frequency || IR
|-
| 1 || 1090 || 145
|-
| 2 || 1694 || 14
|-
| 3 || 1694 || 14
|-
| 4 || 3461 || 1
|-
| 5 || 3590 || 0
|-
| 6 || 3590 || 0
|}

Mode 1
[[File:NH3_mode1_FV.png|350px]]

Mode 2
[[File:NH3_mode2_FV.png|350px]]

Mode 3
[[File:NH3_mode3_FV.png|350px]]

Mode 4
[[File:NH3_mode4_FV.png|350px]]

Mode 5
[[File:NH3_mode5_FV.png|350px]]

Mode 6
[[File:NH3_mode6_FV.png|350px]]

:From the 3N-6 rule 6 vibrational modes are expected.
:Modes 2 and 3 and modes 5 and 6 are degenerate.
:Modes 1,2 and 3 are bond bends and modes 4,5 and 6 are bond stretches.
:Mode 4 is highly symetrical as its a symerical stretch of all bonds.
:Mode 1 is called umbrella mode.
:2 bands are expected in the vibrational spectrum of Ammonia as it has vibrational modes at 2 different energies with a visible amplitude.
==== Partial atomic charges on NH3 ====
[[File:Charges_NH3.png|350px]]
:Nitrogen has a higher electronegativity than Hydrogen so we would expect it to be partially negative and Hydrogen partially possitive. Also Nitrogen is bonded to 3 Hydrogen atoms so the negative charge on the nitrogen must be 3 times greater than the possitive charge on each hydrogen atom

=== N2 Molecule ===
{| class="wikitable" border="1"
! colspan="2" style="text-align: center;"|N2
|-
| Molecule name || Nitrogen
|-
| calculation method || RB3LYP
|-
| basis set || 6-31G(d,p)
|-
| final energy E in atomic units || -109.52412868
|-
| point group || D∞h
|}

<jmol><jmolApplet>
<title>N2</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>FV3918_N2_OPT.LOG</uploadedFileContents>
</jmolApplet></jmol>
[[Media:FV3918_N2_OPT.LOG| N2 log file]]

==== Vibration of N2 ====
[[File:Vibration_N2_FV.png|300px]]
:N2 is a diatomic linear molecule so we expect 1 vibrational mode according to the 3N-5 rule which is what we expect.
:Nitrogen is only bonded to another nitrogen atom. They have the same electronegative so there are no partial charges or overall dipole

=== H2 Molecule ===
{| class="wikitable" border="1"
! colspan="2" style="text-align: center;"|N2
|-
| Molecule name || Hydrogen
|-
| calculation method || RB3LYP
|-
| basis set || 6-31G(d,p)
|-
| final energy E in atomic units || -1.17853936
|-
| point group || D∞h
|}

<jmol><jmolApplet>
<title>H2</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>FV3918_H2_OPT.LOG</uploadedFileContents>
</jmolApplet></jmol>
[[Media:FV3918_H2_OPT.LOG| H2 log file]]

==== Vibration of H2 ====
[[File:Vibration_H2_FV.png|300px]]
:Like N2 H2 is also diatomic and linear so has 1 vibrational mode.
:It also has no partial charges for the same reason as nitrogen

==== H2 complex ====
:[[https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=CEJDEA&DatabaseToSearch=Published| (σ2-Dihydrogen)-tricarbonyl-bis(tri-isopropylphosphine)-tungsten]] is a crystal that complexes tungsten with hydrogen. H2's coordination number is 2. The crystal's unique identifier is CEJDEA. The H-H bond length found in the H2 molecule is 0.74Å and the H-H bond length found on the complex is 0.76Å. This difference might be due to the fact that H2 only has 2 electrons which are in the H-H bond so when it complexes the bond could loose strength. Another possible reason for this difference is that the bond length in the H2 molecule was found running an optimisation and the bond length in the H2 complex was obtained from a reported structure.
=== Energy for the synthesis of ammonia ===
{| class="wikitable" border="1"
! colspan="2" style="text-align: center;"|N2 + 3H2 -> 2NH3
|-
| E(NH3) || -56.55776873
|-
| 2*E(NH3) || −113.1155375
|-
| E(N2) || -109.52412868
|-
| E(H2) || -1.17853936
|-
| 3*E(H2) || −3.53561808
|-
| ΔE(Atomic units) || −0.05579074
|-
| ΔE(kJmol-1) || −146.4785879
|}
:The process is exothermic so the ammonia product is more stable than the gaseous reactants

=== CO2 molecule ===
{| class="wikitable" border="1"
! colspan="2" style="text-align: center;"|CO2
|-
| Molecule name || Carbon dioxide
|-
| calculation method || RB3LYP
|-
| basis set || 6-31G(d,p)
|-
| final energy E in atomic units || -188.58093945
|-
| point group || D∞h
|}

<jmol><jmolApplet>
<title>CO2</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>FV3918_CO2_OPT.LOG</uploadedFileContents>
</jmolApplet></jmol>
[[Media:FV3918_CO2_OPT.LOG| CO2 log file]]
Vibration_CO2_FV.png
==== Vibrational modes of CO2 ====
[[File:Vibration_CO2_FV.png|300px]]
{| class="wikitable" border="1"
! colspan="3" style="text-align: center;"|CO2
|-
| Mode # || Frequency || IR
|-
| 1 || 640 || 31
|-
| 2 || 640 || 31
|-
| 3 || 1372 || 0
|-
| 4 || 2436 || 546
|}

User:FER1STY

2019-03-07T11:26:19Z

Fv3918:

=== NH3 Molecule ===

{| class="wikitable" border="1"
! colspan="2" style="text-align: center;"|NH3
|-
| Molecule name || Ammonia
|-
| calculation method || RB3LYP
|-
| basis set || 6-31G(d,p)
|-
| final energy E in atomic units || -56.55776873
|-
| point group || C3V
|}

<jmol><jmolApplet>
<title>NH3</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>FV3918_NH3_OPT.LOG</uploadedFileContents>
</jmolApplet></jmol>
[[Media:FV3918_NH3_OPT.LOG| NH3 log file]]

==== Vibrational modes of NH3 ====
[[File:Vibration_NH3.png|300px]]
{| class="wikitable" border="1"
! colspan="3" style="text-align: center;"|N2
|-
| Mode # || Frequency || IR
|-
| 1 || 1090 || 145
|-
| 2 || 1694 || 14
|-
| 3 || 1694 || 14
|-
| 4 || 3461 || 1
|-
| 5 || 3590 || 0
|-
| 6 || 3590 || 0
|}

Mode 1
[[File:NH3_mode1_FV.png|350px]]

Mode 2
[[File:NH3_mode2_FV.png|350px]]

Mode 3
[[File:NH3_mode3_FV.png|350px]]

Mode 4
[[File:NH3_mode4_FV.png|350px]]

Mode 5
[[File:NH3_mode5_FV.png|350px]]

Mode 6
[[File:NH3_mode6_FV.png|350px]]

:From the 3N-6 rule 6 vibrational modes are expected.
:Modes 2 and 3 and modes 5 and 6 are degenerate.
:Modes 1,2 and 3 are bond bends and modes 4,5 and 6 are bond stretches.
:Mode 4 is highly symetrical as its a symerical stretch of all bonds.
:Mode 1 is called umbrella mode.
:2 bands are expected in the vibrational spectrum of Ammonia as it has vibrational modes at 2 different energies with a visible amplitude.
==== Partial atomic charges on NH3 ====
[[File:Charges_NH3.png|350px]]
:Nitrogen has a higher electronegativity than Hydrogen so we would expect it to be partially negative and Hydrogen partially possitive. Also Nitrogen is bonded to 3 Hydrogen atoms so the negative charge on the nitrogen must be 3 times greater than the possitive charge on each hydrogen atom

=== N2 Molecule ===
{| class="wikitable" border="1"
! colspan="2" style="text-align: center;"|N2
|-
| Molecule name || Nitrogen
|-
| calculation method || RB3LYP
|-
| basis set || 6-31G(d,p)
|-
| final energy E in atomic units || -109.52412868
|-
| point group || D∞h
|}

<jmol><jmolApplet>
<title>N2</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>FV3918_N2_OPT.LOG</uploadedFileContents>
</jmolApplet></jmol>
[[Media:FV3918_N2_OPT.LOG| N2 log file]]

==== Vibration of N2 ====
[[File:Vibration_N2_FV.png|300px]]
:N2 is a diatomic linear molecule so we expect 1 vibrational mode according to the 3N-5 rule which is what we expect.
:Nitrogen is only bonded to another nitrogen atom. They have the same electronegative so there are no partial charges or overall dipole

=== H2 Molecule ===
{| class="wikitable" border="1"
! colspan="2" style="text-align: center;"|N2
|-
| Molecule name || Hydrogen
|-
| calculation method || RB3LYP
|-
| basis set || 6-31G(d,p)
|-
| final energy E in atomic units || -1.17853936
|-
| point group || D∞h
|}

<jmol><jmolApplet>
<title>H2</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>FV3918_H2_OPT.LOG</uploadedFileContents>
</jmolApplet></jmol>
[[Media:FV3918_H2_OPT.LOG| H2 log file]]

==== Vibration of H2 ====
[[File:Vibration_H2_FV.png|300px]]
:Like N2 H2 is also diatomic and linear so has 1 vibrational mode.
:It also has no partial charges for the same reason as nitrogen

==== H2 complex ====
:[[https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=CEJDEA&DatabaseToSearch=Published| (σ2-Dihydrogen)-tricarbonyl-bis(tri-isopropylphosphine)-tungsten]] is a crystal that complexes tungsten with hydrogen. H2's coordination number is 2. The crystal's unique identifier is CEJDEA. The H-H bond length found in the H2 molecule is 0.74Å and the H-H bond length found on the complex is 0.76Å. This difference might be due to the fact that H2 only has 2 electrons which are in the H-H bond so when it complexes the bond could loose strength. Another possible reason for this difference is that the bond length in the H2 molecule was found running an optimisation and the bond length in the H2 complex was obtained from a reported structure.
=== Energy for the synthesis of ammonia ===
{| class="wikitable" border="1"
! colspan="2" style="text-align: center;"|N2 + 3H2 -> 2NH3
|-
| E(NH3) || -56.55776873
|-
| 2*E(NH3) || −113.1155375
|-
| E(N2) || -109.52412868
|-
| E(H2) || -1.17853936
|-
| 3*E(H2) || −3.53561808
|-
| ΔE(Atomic units) || −0.05579074
|-
| ΔE(kJmol-1) || −146.4785879
|}
:The process is exothermic so the ammonia product is more stable than the gaseous reactants

=== CO2 molecule ===
{| class="wikitable" border="1"
! colspan="2" style="text-align: center;"|CO2
|-
| Molecule name || Carbon dioxide
|-
| calculation method || RB3LYP
|-
| basis set || 6-31G(d,p)
|-
| final energy E in atomic units || -188.58093945
|-
| point group || D∞h
|}

<jmol><jmolApplet>
<title>CO2</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>FV3918_CO2_OPT.LOG</uploadedFileContents>
</jmolApplet></jmol>
[[Media:FV3918_CO2_OPT.LOG| CO2 log file]]
Vibration_CO2_FV.png
==== Vibrational modes of CO2 ====
[[File:Vibration_CO2_FV.png|300px]]

File:Vibration CO2 FV.png

2019-03-07T11:24:55Z

Fv3918:

User:FER1STY

2019-03-07T11:23:15Z

Fv3918:

=== NH3 Molecule ===

{| class="wikitable" border="1"
! colspan="2" style="text-align: center;"|NH3
|-
| Molecule name || Ammonia
|-
| calculation method || RB3LYP
|-
| basis set || 6-31G(d,p)
|-
| final energy E in atomic units || -56.55776873
|-
| point group || C3V
|}

<jmol><jmolApplet>
<title>NH3</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>FV3918_NH3_OPT.LOG</uploadedFileContents>
</jmolApplet></jmol>
[[Media:FV3918_NH3_OPT.LOG| NH3 log file]]

==== Vibrational modes of NH3 ====
[[File:Vibration_NH3.png|300px]]
{| class="wikitable" border="1"
! colspan="3" style="text-align: center;"|N2
|-
| Mode # || Frequency || IR
|-
| 1 || 1090 || 145
|-
| 2 || 1694 || 14
|-
| 3 || 1694 || 14
|-
| 4 || 3461 || 1
|-
| 5 || 3590 || 0
|-
| 6 || 3590 || 0
|}

Mode 1
[[File:NH3_mode1_FV.png|350px]]

Mode 2
[[File:NH3_mode2_FV.png|350px]]

Mode 3
[[File:NH3_mode3_FV.png|350px]]

Mode 4
[[File:NH3_mode4_FV.png|350px]]

Mode 5
[[File:NH3_mode5_FV.png|350px]]

Mode 6
[[File:NH3_mode6_FV.png|350px]]

:From the 3N-6 rule 6 vibrational modes are expected.
:Modes 2 and 3 and modes 5 and 6 are degenerate.
:Modes 1,2 and 3 are bond bends and modes 4,5 and 6 are bond stretches.
:Mode 4 is highly symetrical as its a symerical stretch of all bonds.
:Mode 1 is called umbrella mode.
:2 bands are expected in the vibrational spectrum of Ammonia as it has vibrational modes at 2 different energies with a visible amplitude.
==== Partial atomic charges on NH3 ====
[[File:Charges_NH3.png|350px]]
:Nitrogen has a higher electronegativity than Hydrogen so we would expect it to be partially negative and Hydrogen partially possitive. Also Nitrogen is bonded to 3 Hydrogen atoms so the negative charge on the nitrogen must be 3 times greater than the possitive charge on each hydrogen atom

=== N2 Molecule ===
{| class="wikitable" border="1"
! colspan="2" style="text-align: center;"|N2
|-
| Molecule name || Nitrogen
|-
| calculation method || RB3LYP
|-
| basis set || 6-31G(d,p)
|-
| final energy E in atomic units || -109.52412868
|-
| point group || D∞h
|}

<jmol><jmolApplet>
<title>N2</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>FV3918_N2_OPT.LOG</uploadedFileContents>
</jmolApplet></jmol>
[[Media:FV3918_N2_OPT.LOG| N2 log file]]

==== Vibration of N2 ====
[[File:Vibration_N2_FV.png|300px]]
:N2 is a diatomic linear molecule so we expect 1 vibrational mode according to the 3N-5 rule which is what we expect.
:Nitrogen is only bonded to another nitrogen atom. They have the same electronegative so there are no partial charges or overall dipole

=== H2 Molecule ===
{| class="wikitable" border="1"
! colspan="2" style="text-align: center;"|N2
|-
| Molecule name || Hydrogen
|-
| calculation method || RB3LYP
|-
| basis set || 6-31G(d,p)
|-
| final energy E in atomic units || -1.17853936
|-
| point group || D∞h
|}

<jmol><jmolApplet>
<title>H2</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>FV3918_H2_OPT.LOG</uploadedFileContents>
</jmolApplet></jmol>
[[Media:FV3918_H2_OPT.LOG| H2 log file]]

==== Vibration of H2 ====
[[File:Vibration_H2_FV.png|300px]]
:Like N2 H2 is also diatomic and linear so has 1 vibrational mode.
:It also has no partial charges for the same reason as nitrogen

==== H2 complex ====
:[[https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=CEJDEA&DatabaseToSearch=Published| (σ2-Dihydrogen)-tricarbonyl-bis(tri-isopropylphosphine)-tungsten]] is a crystal that complexes tungsten with hydrogen. H2's coordination number is 2. The crystal's unique identifier is CEJDEA. The H-H bond length found in the H2 molecule is 0.74Å and the H-H bond length found on the complex is 0.76Å. This difference might be due to the fact that H2 only has 2 electrons which are in the H-H bond so when it complexes the bond could loose strength. Another possible reason for this difference is that the bond length in the H2 molecule was found running an optimisation and the bond length in the H2 complex was obtained from a reported structure.
=== Energy for the synthesis of ammonia ===
{| class="wikitable" border="1"
! colspan="2" style="text-align: center;"|N2 + 3H2 -> 2NH3
|-
| E(NH3) || -56.55776873
|-
| 2*E(NH3) || −113.1155375
|-
| E(N2) || -109.52412868
|-
| E(H2) || -1.17853936
|-
| 3*E(H2) || −3.53561808
|-
| ΔE(Atomic units) || −0.05579074
|-
| ΔE(kJmol-1) || −146.4785879
|}
:The process is exothermic so the ammonia product is more stable than the gaseous reactants

=== CO2 molecule ===
{| class="wikitable" border="1"
! colspan="2" style="text-align: center;"|CO2
|-
| Molecule name || Carbon dioxide
|-
| calculation method || RB3LYP
|-
| basis set || 6-31G(d,p)
|-
| final energy E in atomic units || -188.58093945
|-
| point group || D∞h
|}

<jmol><jmolApplet>
<title>CO2</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>FV3918_CO2_OPT.LOG</uploadedFileContents>
</jmolApplet></jmol>
[[Media:FV3918_CO2_OPT.LOG| CO2 log file]]

User:FER1STY

2019-03-07T11:15:07Z

Fv3918:

=== NH3 Molecule ===

{| class="wikitable" border="1"
! colspan="2" style="text-align: center;"|NH3
|-
| Molecule name || Ammonia
|-
| calculation method || RB3LYP
|-
| basis set || 6-31G(d,p)
|-
| final energy E in atomic units || -56.55776873
|-
| point group || C3V
|}

<jmol><jmolApplet>
<title>NH3</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>FV3918_NH3_OPT.LOG</uploadedFileContents>
</jmolApplet></jmol>
[[Media:FV3918_NH3_OPT.LOG| NH3 log file]]

==== Vibrational modes of NH3 ====
[[File:Vibration_NH3.png|300px]]
{| class="wikitable" border="1"
! colspan="3" style="text-align: center;"|N2
|-
| Mode # || Frequency || IR
|-
| 1 || 1090 || 145
|-
| 2 || 1694 || 14
|-
| 3 || 1694 || 14
|-
| 4 || 3461 || 1
|-
| 5 || 3590 || 0
|-
| 6 || 3590 || 0
|}

Mode 1
[[File:NH3_mode1_FV.png|350px]]

Mode 2
[[File:NH3_mode2_FV.png|350px]]

Mode 3
[[File:NH3_mode3_FV.png|350px]]

Mode 4
[[File:NH3_mode4_FV.png|350px]]

Mode 5
[[File:NH3_mode5_FV.png|350px]]

Mode 6
[[File:NH3_mode6_FV.png|350px]]

:From the 3N-6 rule 6 vibrational modes are expected.
:Modes 2 and 3 and modes 5 and 6 are degenerate.
:Modes 1,2 and 3 are bond bends and modes 4,5 and 6 are bond stretches.
:Mode 4 is highly symetrical as its a symerical stretch of all bonds.
:Mode 1 is called umbrella mode.
:4 bands are expected in the vibrational spectrum of Ammonia as it has vibrational modes at 4 different energies.
==== Partial atomic charges on NH3 ====
[[File:Charges_NH3.png|350px]]
:Nitrogen has a higher electronegativity than Hydrogen so we would expect it to be partially negative and Hydrogen partially possitive. Also Nitrogen is bonded to 3 Hydrogen atoms so the negative charge on the nitrogen must be 3 times greater than the possitive charge on each hydrogen atom

=== N2 Molecule ===
{| class="wikitable" border="1"
! colspan="2" style="text-align: center;"|N2
|-
| Molecule name || Nitrogen
|-
| calculation method || RB3LYP
|-
| basis set || 6-31G(d,p)
|-
| final energy E in atomic units || -109.52412868
|-
| point group || D∞h
|}

<jmol><jmolApplet>
<title>N2</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>FV3918_N2_OPT.LOG</uploadedFileContents>
</jmolApplet></jmol>
[[Media:FV3918_N2_OPT.LOG| N2 log file]]

==== Vibration of N2 ====
[[File:Vibration_N2_FV.png|300px]]
:N2 is a diatomic linear molecule so we expect 1 vibrational mode according to the 3N-5 rule which is what we expect.
:Nitrogen is only bonded to another nitrogen atom. They have the same electronegative so there are no partial charges or overall dipole

=== H2 Molecule ===
{| class="wikitable" border="1"
! colspan="2" style="text-align: center;"|N2
|-
| Molecule name || Hydrogen
|-
| calculation method || RB3LYP
|-
| basis set || 6-31G(d,p)
|-
| final energy E in atomic units || -1.17853936
|-
| point group || D∞h
|}

<jmol><jmolApplet>
<title>H2</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>FV3918_H2_OPT.LOG</uploadedFileContents>
</jmolApplet></jmol>
[[Media:FV3918_H2_OPT.LOG| H2 log file]]

==== Vibration of H2 ====
[[File:Vibration_H2_FV.png|300px]]
:Like N2 H2 is also diatomic and linear so has 1 vibrational mode.
:It also has no partial charges for the same reason as nitrogen

==== H2 complex ====
:[[https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=CEJDEA&DatabaseToSearch=Published| (σ2-Dihydrogen)-tricarbonyl-bis(tri-isopropylphosphine)-tungsten]] is a crystal that complexes tungsten with hydrogen. H2's coordination number is 2. The crystal's unique identifier is CEJDEA. The H-H bond length found in the H2 molecule is 0.74Å and the H-H bond length foun on the complex is 0.76Å. This difference might be due to the fact that H2 only has 2 electrons which are in the H-H bond so when it complexes the bond could loose strength. Another possible reason for this difference is that the bond length in the H2 molecule was found running an optimisation and the bond length in the H2 complex was obtained from a reported structure.
=== Energy for the synthesis of ammonia ===
{| class="wikitable" border="1"
! colspan="2" style="text-align: center;"|N2 + 3H2 -> 2NH3
|-
| E(NH3) || -56.55776873
|-
| 2*E(NH3) || −113.1155375
|-
| E(N2) || -109.52412868
|-
| E(H2) || -1.17853936
|-
| 3*E(H2) || −3.53561808
|-
| ΔE(Atomic units) || −0.05579074
|-
| ΔE(kJmol-1) || −146.4785879
|}
:The process is exothermic so the ammonia product is more stable than the gaseous reactants

=== CO2 molecule ===
{| class="wikitable" border="1"
! colspan="2" style="text-align: center;"|CO2
|-
| Molecule name || Carbon dioxide
|-
| calculation method || RB3LYP
|-
| basis set || 6-31G(d,p)
|-
| final energy E in atomic units || -188.58093945
|-
| point group || D∞h
|}

<jmol><jmolApplet>
<title>CO2</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>FV3918_CO2_OPT.LOG</uploadedFileContents>
</jmolApplet></jmol>
[[Media:FV3918_CO2_OPT.LOG| CO2 log file]]

File:FV3918 CO2 OPT.LOG

2019-03-07T11:12:36Z

Fv3918:

User:FER1STY

2019-03-07T11:11:15Z

Fv3918:

User:FER1STY

2019-03-07T11:02:26Z

Fv3918:

File:NH3 mode6 FV.png

2019-03-07T10:53:14Z

Fv3918:

File:NH3 mode5 FV.png

2019-03-07T10:53:01Z

Fv3918:

File:NH3 mode4 FV.png

2019-03-07T10:52:49Z

Fv3918:

File:NH3 mode3 FV.png

2019-03-07T10:52:33Z

Fv3918:

File:NH3 mode2 FV.png

2019-03-07T10:52:16Z

Fv3918:

User:FER1STY

2019-03-07T10:52:01Z

Fv3918:

User:FER1STY

2019-03-07T10:45:21Z

Fv3918:

User:FER1STY

2019-03-07T10:44:47Z

Fv3918:

User:FER1STY

2019-03-07T10:44:19Z

Fv3918:

File:NH3 mode1 FV.png

2019-03-07T10:41:36Z

Fv3918:

User:FER1STY

2019-03-07T10:28:52Z

Fv3918:

User:FER1STY

2019-03-07T10:28:17Z

Fv3918:

File:Vibration NH3.png

2019-03-07T10:25:26Z

Fv3918: Fv3918 uploaded a new version of File:Vibration NH3.png

User:FER1STY

2019-03-07T10:19:01Z

Fv3918:

User:FER1STY

2019-03-07T10:06:44Z

Fv3918:

User:FER1STY

2019-03-07T10:04:54Z

Fv3918:

User:FER1STY

2019-03-07T09:56:18Z

Fv3918:

File:FV3918 N2 OPT.LOG

2019-03-07T09:54:19Z

Fv3918: Fv3918 uploaded a new version of File:FV3918 N2 OPT.LOG

User:FER1STY

2019-03-07T09:53:23Z

Fv3918:

User:FER1STY

2019-03-07T09:52:28Z

Fv3918:

User:FER1STY

2019-03-07T09:49:12Z

Fv3918:

File:FV3918 NH3 OPT.LOG

2019-03-07T09:45:56Z

Fv3918: Fv3918 uploaded a new version of File:FV3918 NH3 OPT.LOG

User:FER1STY

2019-03-07T09:43:43Z

Fv3918:

User:FER1STY

2019-03-07T09:13:05Z

Fv3918:

User:FER1STY

2019-03-06T13:51:05Z

Fv3918:

User:FER1STY

2019-03-06T13:45:58Z

Fv3918:

User:FER1STY

2019-03-06T13:44:53Z

Fv3918: