ChemWiki - User contributions [en]

Rep:Mod:ZHF3918

2019-02-22T12:02:58Z

Zh3918:

Molecule: NH3;

Calculation method: RB3LYP;

Basis set: 6-31G(d,p);

Final energy E(RB3LYP): -56.44397188 a.u.;

RMS gradient: 0.05399560 a.u.;

Point group: C3V;

Optimised N-H bond distance: 1.018Å

<nowiki>;</nowiki>

Optimised H-N-H bond angle: 106°

<nowiki><pre></nowiki>

<pre>

Item Value Threshold Converged?

Maximum Force 0.000004 0.000450 YES

RMS Force 0.000004 0.000300 YES

Maximum Displacement 0.000072 0.001800 YES

RMS Displacement 0.000035 0.001200 YES

</pre>

<jmol><jmolApplet>
<title>test molecule</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>IRENE_NH3_OPTF.LOG</uploadedFileContents>
</jmolApplet></jmol>

The optimisation file is liked to [[Media:IRENE_NH3_OPTF.LOG| here]]

[[:File:Screenshot (2).png]]

{| class="wikitable"
!vabration
!wavenumber/cm-1
!symmetry
!intensity
|-
|1
|1090
|A1
|145
|-
|2
|1694
|E
|14
|-
|3
|1694
|E
|14
|-
|4
|3461
|A1
|1
|-
|5
|3590
|E
|0
|-
|6
|3590
|E
|0
|}
* how many modes do you expect from the 3N-6 rule? A: 6 modes.
* which modes are degenerate (ie have the same energy)? A: 2 and 3, 5 and 6.
* which modes are "bending" vibrations and which are "bond stretch" vibrations? A: 1, 2,3 are bending vibrations, 4, 5, 6 are bond stretch vibrations.
* which mode is highly symmetric? A: 1,4 are highly symmetric.
* one mode is known as the "umbrella" mode, which one is this? A: 1 is known as the "umbrella" mode.
* how many bands would you expect to see in an experimental spectrum of gaseous ammonia? A: 4.

The charge on N-atom is -1.125, and the charge on H-atoms are 0.375. I would expect the charge on N-atom to be negative and the charge on H-atom to be positive, since nitrogen is more electronegative than hydrogen, the electrons in the bonds tend to be closer to the N-atom.

----

----

{| class="wikitable"
!molecule
!N2
|-
|Calculation Method
|RB3LYP
|-
|Basis Set
|6-31G(d,p)
|-
|Final energy E(RB3LYP)
|<nowiki>-109.52359111 a.u.</nowiki>
|-
|RMS Gradient
|0.02473091 a.u.
|-
|Point Group
|D*H
|-
|Optimised bond length
|1.09Å
|}
<pre>

Item Value Threshold Converged?

Maximum Force 0.000001 0.000450 YES

RMS Force 0.000001 0.000300 YES

Maximum Displacement 0.000000 0.001800 YES

RMS Displacement 0.000000 0.001200 YES

</pre>

<jmol><jmolApplet>
<title>test molecule</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>IRENE_N2_OPTF.LOG</uploadedFileContents>
</jmolApplet></jmol>

[[File:N2 Screenshot.png]]

NBO charges: 0
{| class="wikitable"
!vibration
!wavenumber/cm-1
!symmetry
!intensity
|-
|1
|2457
|SGG
|0
|}

----

----

{| class="wikitable"
!molecule
!H2
|-
|Calculation Method
|RB3LYP
|-
|Basis Set
|6-31G(d,p)
|-
|Final energy E(RB3LYP)
|<nowiki>-1.15928020 a.u.</nowiki>
|-
|RMS Gradient
|0.09719500 a.u.
|-
|Point Group
|D*H
|-
|Optimised bond length
|0.600Å
|}
<pre>

Item Value Threshold Converged?

Maximum Force 0.000000 0.000450 YES

RMS Force 0.000000 0.000300 YES

Maximum Displacement 0.000000 0.001800 YES

RMS Displacement 0.000001 0.001200 YES

</pre>

<jmol><jmolApplet>
<title>test molecule</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>IRENE_H2_OPTF.LOG</uploadedFileContents>
</jmolApplet></jmol>

{| class="wikitable"
!vibration
!wavenumber/cm-1
!symmetry
!intensity
|-
|1
|4466
|SGG
|0
|}
[[File:H2 Screenshot.png]]

The mono-metallic TM complex that coordinates H2 has a unique identifier REYMIS,[[File:reymis.png]]

----

E(NH3)=-56.41397188 a.u.
2*E(NH3)=-112.82794376 a.u.
E(N2)=-109.52359111 a.u.
E(H2)=-1.15928020 a.u.
3*E(H2)=-3.4778406 a.u.
ΔE=2*E(NH3)-[E(N2)+3*E(H2)]=0.17348795 a.u.= 0.17349 a.u.=455.5 kJ/mol

Gaseous reactants are more stable.

----

----

<pre>
molecule SH2
Calculation Method RB3LYP
Basis Set 6-31G(d,p)
Final Energy E(RB3LYP) -399.39162414 a.u.
RMS Gradient 0.00012068 a.u.
Point Group C2V
Optimised S-H bond loength 1.35Å
Optimised H-S-H bonf angle 93°
</pre>

<pre>

Item Value Threshold Converged?
Maximum Force 0.000175 0.000450 YES
RMS Force 0.000145 0.000300 YES
Maximum Displacement 0.000386 0.001800 YES
RMS Displacement 0.000386 0.001200 YES
</pre>

[[File:SH2 screenshot.png]]

<jmol><jmolApplet>
<title>test molecule</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>IRENE2_SH2_OPTF.LOG</uploadedFileContents>
</jmolApplet></jmol>
The optimisation file is liked to [[Media:IRENE2_SH2_OPTF.LOG| here]]

<pre>
vibration wavenumber/cm-1 symmetry intensity
1 1224 A1 5
2 2692 A1 7
3 2712 B2 9
</pre>

The charge on the S-atom is -0.164, the charges on the H-atoms are 0.082.

[[File:SH2_MO1.png]] [[File:SH2_MO2.png]] [[File:SH2_MO3.png]]

These MOs are contributed by 2p orbitals in the S-atom, are non-bonding orbitals, are high in energy. These 3 MOs are occupied by 2p electrons.

----
[[File:SH2 MO4.png]]
This MO is contributed by 3p orbitals in the S-atom, occupied by 3p electrons, and this is a non-bonding orbital, high in energy.

----
[[File:SH2 MO5.png]]
This MO is contributed by 3s orbitals in the S-atom overlapping s orbitals in the two H-atoms. This MO is bonding in the LUMO region. The S-H bonding is strong.

File:SH2 MO5.png

2019-02-22T11:44:30Z

Zh3918:

File:SH2 MO4.png

2019-02-22T11:43:53Z

Zh3918:

File:SH2 MO3.png

2019-02-22T11:41:06Z

Zh3918:

File:SH2 MO2.png

2019-02-22T11:40:06Z

Zh3918:

File:SH2 MO1.png

2019-02-22T11:39:25Z

Zh3918: Zh3918 uploaded a new version of File:SH2 MO1.png

Rep:Mod:ZHF3918

2019-02-22T11:38:56Z

Zh3918:

Molecule: NH3;

Calculation method: RB3LYP;

Basis set: 6-31G(d,p);

Final energy E(RB3LYP): -56.44397188 a.u.;

RMS gradient: 0.05399560 a.u.;

Point group: C3V;

Optimised N-H bond distance: 1.018Å

<nowiki>;</nowiki>

Optimised H-N-H bond angle: 106°

<nowiki><pre></nowiki>

<pre>

Item Value Threshold Converged?

Maximum Force 0.000004 0.000450 YES

RMS Force 0.000004 0.000300 YES

Maximum Displacement 0.000072 0.001800 YES

RMS Displacement 0.000035 0.001200 YES

</pre>

<jmol><jmolApplet>
<title>test molecule</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>IRENE_NH3_OPTF.LOG</uploadedFileContents>
</jmolApplet></jmol>

The optimisation file is liked to [[Media:IRENE_NH3_OPTF.LOG| here]]

[[:File:Screenshot (2).png]]

{| class="wikitable"
!vabration
!wavenumber/cm-1
!symmetry
!intensity
|-
|1
|1090
|A1
|145
|-
|2
|1694
|E
|14
|-
|3
|1694
|E
|14
|-
|4
|3461
|A1
|1
|-
|5
|3590
|E
|0
|-
|6
|3590
|E
|0
|}
* how many modes do you expect from the 3N-6 rule? A: 6 modes.
* which modes are degenerate (ie have the same energy)? A: 2 and 3, 5 and 6.
* which modes are "bending" vibrations and which are "bond stretch" vibrations? A: 1, 2,3 are bending vibrations, 4, 5, 6 are bond stretch vibrations.
* which mode is highly symmetric? A: 1,4 are highly symmetric.
* one mode is known as the "umbrella" mode, which one is this? A: 1 is known as the "umbrella" mode.
* how many bands would you expect to see in an experimental spectrum of gaseous ammonia? A: 4.

The charge on N-atom is -1.125, and the charge on H-atoms are 0.375. I would expect the charge on N-atom to be negative and the charge on H-atom to be positive, since nitrogen is more electronegative than hydrogen, the electrons in the bonds tend to be closer to the N-atom.

{| class="wikitable"
!molecule
!N2
|-
|Calculation Method
|RB3LYP
|-
|Basis Set
|6-31G(d,p)
|-
|Final energy E(RB3LYP)
|<nowiki>-109.52359111 a.u.</nowiki>
|-
|RMS Gradient
|0.02473091 a.u.
|-
|Point Group
|D*H
|-
|Optimised bond length
|1.09Å
|}
<pre>

Item Value Threshold Converged?

Maximum Force 0.000001 0.000450 YES

RMS Force 0.000001 0.000300 YES

Maximum Displacement 0.000000 0.001800 YES

RMS Displacement 0.000000 0.001200 YES

</pre>

<jmol><jmolApplet>
<title>test molecule</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>IRENE_N2_OPTF.LOG</uploadedFileContents>
</jmolApplet></jmol>

[[File:N2 Screenshot.png]]

NBO charges: 0
{| class="wikitable"
!vibration
!wavenumber/cm-1
!symmetry
!intensity
|-
|1
|2457
|SGG
|0
|}
{| class="wikitable"
!molecule
!H2
|-
|Calculation Method
|RB3LYP
|-
|Basis Set
|6-31G(d,p)
|-
|Final energy E(RB3LYP)
|<nowiki>-1.15928020 a.u.</nowiki>
|-
|RMS Gradient
|0.09719500 a.u.
|-
|Point Group
|D*H
|-
|Optimised bond length
|0.600Å
|}
<pre>

Item Value Threshold Converged?

Maximum Force 0.000000 0.000450 YES

RMS Force 0.000000 0.000300 YES

Maximum Displacement 0.000000 0.001800 YES

RMS Displacement 0.000001 0.001200 YES

</pre>

<jmol><jmolApplet>
<title>test molecule</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>IRENE_H2_OPTF.LOG</uploadedFileContents>
</jmolApplet></jmol>

{| class="wikitable"
!vibration
!wavenumber/cm-1
!symmetry
!intensity
|-
|1
|4466
|SGG
|0
|}
[[File:H2 Screenshot.png]]

The mono-metallic TM complex that coordinates H2 has a unique identifier REYMIS,[[File:reymis.png]]

E(NH3)=-56.41397188 a.u.
2*E(NH3)=-112.82794376 a.u.
E(N2)=-109.52359111 a.u.
E(H2)=-1.15928020 a.u.
3*E(H2)=-3.4778406 a.u.
ΔE=2*E(NH3)-[E(N2)+3*E(H2)]=0.17348795 a.u.= 0.17349 a.u.=455.5 kJ/mol

Gaseous reactants are more stable.

<pre>
molecule SH2
Calculation Method RB3LYP
Basis Set 6-31G(d,p)
Final Energy E(RB3LYP) -399.39162414 a.u.
RMS Gradient 0.00012068 a.u.
Point Group C2V
Optimised S-H bond loength 1.35Å
Optimised H-S-H bonf angle 93°
</pre>

<pre>

Item Value Threshold Converged?
Maximum Force 0.000175 0.000450 YES
RMS Force 0.000145 0.000300 YES
Maximum Displacement 0.000386 0.001800 YES
RMS Displacement 0.000386 0.001200 YES
</pre>

[[File:SH2 screenshot.png]]

<jmol><jmolApplet>
<title>test molecule</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>IRENE2_SH2_OPTF.LOG</uploadedFileContents>
</jmolApplet></jmol>
The optimisation file is liked to [[Media:IRENE2_SH2_OPTF.LOG| here]]

<pre>
vibration wavenumber/cm-1 symmetry intensity
1 1224 A1 5
2 2692 A1 7
3 2712 B2 9
</pre>

The charge on the S-atom is -0.164, the charges on the H-atoms are 0.082.

[[File:SH2 MO1.png]]

File:SH2 MO1.png

2019-02-22T11:28:40Z

Zh3918:

Rep:Mod:ZHF3918

2019-02-22T11:21:08Z

Zh3918:

Molecule: NH3;

Calculation method: RB3LYP;

Basis set: 6-31G(d,p);

Final energy E(RB3LYP): -56.44397188 a.u.;

RMS gradient: 0.05399560 a.u.;

Point group: C3V;

Optimised N-H bond distance: 1.018Å

<nowiki>;</nowiki>

Optimised H-N-H bond angle: 106°

<nowiki><pre></nowiki>

<pre>

Item Value Threshold Converged?

Maximum Force 0.000004 0.000450 YES

RMS Force 0.000004 0.000300 YES

Maximum Displacement 0.000072 0.001800 YES

RMS Displacement 0.000035 0.001200 YES

</pre>

<jmol><jmolApplet>
<title>test molecule</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>IRENE_NH3_OPTF.LOG</uploadedFileContents>
</jmolApplet></jmol>

The optimisation file is liked to [[Media:IRENE_NH3_OPTF.LOG| here]]

[[:File:Screenshot (2).png]]

{| class="wikitable"
!vabration
!wavenumber/cm-1
!symmetry
!intensity
|-
|1
|1090
|A1
|145
|-
|2
|1694
|E
|14
|-
|3
|1694
|E
|14
|-
|4
|3461
|A1
|1
|-
|5
|3590
|E
|0
|-
|6
|3590
|E
|0
|}
* how many modes do you expect from the 3N-6 rule? A: 6 modes.
* which modes are degenerate (ie have the same energy)? A: 2 and 3, 5 and 6.
* which modes are "bending" vibrations and which are "bond stretch" vibrations? A: 1, 2,3 are bending vibrations, 4, 5, 6 are bond stretch vibrations.
* which mode is highly symmetric? A: 1,4 are highly symmetric.
* one mode is known as the "umbrella" mode, which one is this? A: 1 is known as the "umbrella" mode.
* how many bands would you expect to see in an experimental spectrum of gaseous ammonia? A: 4.

The charge on N-atom is -1.125, and the charge on H-atoms are 0.375. I would expect the charge on N-atom to be negative and the charge on H-atom to be positive, since nitrogen is more electronegative than hydrogen, the electrons in the bonds tend to be closer to the N-atom.

{| class="wikitable"
!molecule
!N2
|-
|Calculation Method
|RB3LYP
|-
|Basis Set
|6-31G(d,p)
|-
|Final energy E(RB3LYP)
|<nowiki>-109.52359111 a.u.</nowiki>
|-
|RMS Gradient
|0.02473091 a.u.
|-
|Point Group
|D*H
|-
|Optimised bond length
|1.09Å
|}
<pre>

Item Value Threshold Converged?

Maximum Force 0.000001 0.000450 YES

RMS Force 0.000001 0.000300 YES

Maximum Displacement 0.000000 0.001800 YES

RMS Displacement 0.000000 0.001200 YES

</pre>

<jmol><jmolApplet>
<title>test molecule</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>IRENE_N2_OPTF.LOG</uploadedFileContents>
</jmolApplet></jmol>

[[File:N2 Screenshot.png]]

NBO charges: 0
{| class="wikitable"
!vibration
!wavenumber/cm-1
!symmetry
!intensity
|-
|1
|2457
|SGG
|0
|}
{| class="wikitable"
!molecule
!H2
|-
|Calculation Method
|RB3LYP
|-
|Basis Set
|6-31G(d,p)
|-
|Final energy E(RB3LYP)
|<nowiki>-1.15928020 a.u.</nowiki>
|-
|RMS Gradient
|0.09719500 a.u.
|-
|Point Group
|D*H
|-
|Optimised bond length
|0.600Å
|}
<pre>

Item Value Threshold Converged?

Maximum Force 0.000000 0.000450 YES

RMS Force 0.000000 0.000300 YES

Maximum Displacement 0.000000 0.001800 YES

RMS Displacement 0.000001 0.001200 YES

</pre>

<jmol><jmolApplet>
<title>test molecule</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>IRENE_H2_OPTF.LOG</uploadedFileContents>
</jmolApplet></jmol>

{| class="wikitable"
!vibration
!wavenumber/cm-1
!symmetry
!intensity
|-
|1
|4466
|SGG
|0
|}
[[File:H2 Screenshot.png]]

The mono-metallic TM complex that coordinates H2 has a unique identifier REYMIS,[[File:reymis.png]]

E(NH3)=-56.41397188 a.u.
2*E(NH3)=-112.82794376 a.u.
E(N2)=-109.52359111 a.u.
E(H2)=-1.15928020 a.u.
3*E(H2)=-3.4778406 a.u.
ΔE=2*E(NH3)-[E(N2)+3*E(H2)]=0.17348795 a.u.= 0.17349 a.u.=455.5 kJ/mol

Gaseous reactants are more stable.

<pre>
molecule SH2
Calculation Method RB3LYP
Basis Set 6-31G(d,p)
Final Energy E(RB3LYP) -399.39162414 a.u.
RMS Gradient 0.00012068 a.u.
Point Group C2V
Optimised S-H bond loength 1.35Å
Optimised H-S-H bonf angle 93°
</pre>

<pre>

Item Value Threshold Converged?
Maximum Force 0.000175 0.000450 YES
RMS Force 0.000145 0.000300 YES
Maximum Displacement 0.000386 0.001800 YES
RMS Displacement 0.000386 0.001200 YES
</pre>

[[File:SH2 screenshot.png]]

<jmol><jmolApplet>
<title>test molecule</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>IRENE2_SH2_OPTF.LOG</uploadedFileContents>
</jmolApplet></jmol>
The optimisation file is liked to [[Media:IRENE2_SH2_OPTF.LOG| here]]

<pre>
vibration wavenumber/cm-1 symmetry intensity
1 1224 A1 5
2 2692 A1 7
3 2712 B2 9
</pre>

The charge on the S-atom is -0.164, the charges on the H-atoms are 0.082.

File:Reymis.png

2019-02-22T11:07:51Z

Zh3918:

Rep:Mod:ZHF3918

2019-02-22T11:07:32Z

Zh3918:

Molecule: NH3;

Calculation method: RB3LYP;

Basis set: 6-31G(d,p);

Final energy E(RB3LYP): -56.44397188 a.u.;

RMS gradient: 0.05399560 a.u.;

Point group: C3V;

Optimised N-H bond distance: 1.018Å

<nowiki>;</nowiki>

Optimised H-N-H bond angle: 106°

<nowiki><pre></nowiki>

<pre>

Item Value Threshold Converged?

Maximum Force 0.000004 0.000450 YES

RMS Force 0.000004 0.000300 YES

Maximum Displacement 0.000072 0.001800 YES

RMS Displacement 0.000035 0.001200 YES

</pre>

<jmol><jmolApplet>
<title>test molecule</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>IRENE_NH3_OPTF.LOG</uploadedFileContents>
</jmolApplet></jmol>

The optimisation file is liked to [[Media:IRENE_NH3_OPTF.LOG| here]]

[[:File:Screenshot (2).png]]

{| class="wikitable"
!vabration
!wavenumber/cm-1
!symmetry
!intensity
|-
|1
|1090
|A1
|145
|-
|2
|1694
|E
|14
|-
|3
|1694
|E
|14
|-
|4
|3461
|A1
|1
|-
|5
|3590
|E
|0
|-
|6
|3590
|E
|0
|}
* how many modes do you expect from the 3N-6 rule? A: 6 modes.
* which modes are degenerate (ie have the same energy)? A: 2 and 3, 5 and 6.
* which modes are "bending" vibrations and which are "bond stretch" vibrations? A: 1, 2,3 are bending vibrations, 4, 5, 6 are bond stretch vibrations.
* which mode is highly symmetric? A: 1,4 are highly symmetric.
* one mode is known as the "umbrella" mode, which one is this? A: 1 is known as the "umbrella" mode.
* how many bands would you expect to see in an experimental spectrum of gaseous ammonia? A: 4.

The charge on N-atom is -1.125, and the charge on H-atoms are 0.375. I would expect the charge on N-atom to be negative and the charge on H-atom to be positive, since nitrogen is more electronegative than hydrogen, the electrons in the bonds tend to be closer to the N-atom.

{| class="wikitable"
!molecule
!N2
|-
|Calculation Method
|RB3LYP
|-
|Basis Set
|6-31G(d,p)
|-
|Final energy E(RB3LYP)
|<nowiki>-109.52359111 a.u.</nowiki>
|-
|RMS Gradient
|0.02473091 a.u.
|-
|Point Group
|D*H
|-
|Optimised bond length
|1.09Å
|}
<pre>

Item Value Threshold Converged?

Maximum Force 0.000001 0.000450 YES

RMS Force 0.000001 0.000300 YES

Maximum Displacement 0.000000 0.001800 YES

RMS Displacement 0.000000 0.001200 YES

</pre>

<jmol><jmolApplet>
<title>test molecule</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>IRENE_N2_OPTF.LOG</uploadedFileContents>
</jmolApplet></jmol>

[[File:N2 Screenshot.png]]

NBO charges: 0
{| class="wikitable"
!vibration
!wavenumber/cm-1
!symmetry
!intensity
|-
|1
|2457
|SGG
|0
|}
{| class="wikitable"
!molecule
!H2
|-
|Calculation Method
|RB3LYP
|-
|Basis Set
|6-31G(d,p)
|-
|Final energy E(RB3LYP)
|<nowiki>-1.15928020 a.u.</nowiki>
|-
|RMS Gradient
|0.09719500 a.u.
|-
|Point Group
|D*H
|-
|Optimised bond length
|0.600Å
|}
<pre>

Item Value Threshold Converged?

Maximum Force 0.000000 0.000450 YES

RMS Force 0.000000 0.000300 YES

Maximum Displacement 0.000000 0.001800 YES

RMS Displacement 0.000001 0.001200 YES

</pre>

<jmol><jmolApplet>
<title>test molecule</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>IRENE_H2_OPTF.LOG</uploadedFileContents>
</jmolApplet></jmol>

{| class="wikitable"
!vibration
!wavenumber/cm-1
!symmetry
!intensity
|-
|1
|4466
|SGG
|0
|}
[[File:H2 Screenshot.png]]

The mono-metallic TM complex that coordinates H2 has a unique identifier REYMIS,

E(NH3)=-56.41397188 a.u.
2*E(NH3)=-112.82794376 a.u.
E(N2)=-109.52359111 a.u.
E(H2)=-1.15928020 a.u.
3*E(H2)=-3.4778406 a.u.
ΔE=2*E(NH3)-[E(N2)+3*E(H2)]=0.17348795 a.u.= 0.17349 a.u.=455.5 kJ/mol

Gaseous reactants are more stable.

<pre>
molecule SH2
Calculation Method RB3LYP
Basis Set 6-31G(d,p)
Final Energy E(RB3LYP) -399.39162414 a.u.
RMS Gradient 0.00012068 a.u.
Point Group C2V
Optimised S-H bond loength 1.35Å
Optimised H-S-H bonf angle 93°
</pre>

<pre>

Item Value Threshold Converged?
Maximum Force 0.000175 0.000450 YES
RMS Force 0.000145 0.000300 YES
Maximum Displacement 0.000386 0.001800 YES
RMS Displacement 0.000386 0.001200 YES
</pre>

[[File:SH2 screenshot.png]]

<jmol><jmolApplet>
<title>test molecule</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>IRENE2_SH2_OPTF.LOG</uploadedFileContents>
</jmolApplet></jmol>
The optimisation file is liked to [[Media:IRENE2_SH2_OPTF.LOG| here]]

<pre>
vibration wavenumber/cm-1 symmetry intensity
1 1224 A1 5
2 2692 A1 7
3 2712 B2 9
</pre>

The charge on the S-atom is -0.164, the charges on the H-atoms are 0.082.

Rep:Mod:ZHF3918

2019-02-22T10:58:30Z

Zh3918:

Molecule: NH3;

Calculation method: RB3LYP;

Basis set: 6-31G(d,p);

Final energy E(RB3LYP): -56.44397188 a.u.;

RMS gradient: 0.05399560 a.u.;

Point group: C3V;

Optimised N-H bond distance: 1.018Å

<nowiki>;</nowiki>

Optimised H-N-H bond angle: 106°

<nowiki><pre></nowiki>

<pre>

Item Value Threshold Converged?

Maximum Force 0.000004 0.000450 YES

RMS Force 0.000004 0.000300 YES

Maximum Displacement 0.000072 0.001800 YES

RMS Displacement 0.000035 0.001200 YES

</pre>

<jmol><jmolApplet>
<title>test molecule</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>IRENE_NH3_OPTF.LOG</uploadedFileContents>
</jmolApplet></jmol>

The optimisation file is liked to [[Media:IRENE_NH3_OPTF.LOG| here]]

[[:File:Screenshot (2).png]]

{| class="wikitable"
!vabration
!wavenumber/cm-1
!symmetry
!intensity
|-
|1
|1090
|A1
|145
|-
|2
|1694
|E
|14
|-
|3
|1694
|E
|14
|-
|4
|3461
|A1
|1
|-
|5
|3590
|E
|0
|-
|6
|3590
|E
|0
|}
* how many modes do you expect from the 3N-6 rule? A: 6 modes.
* which modes are degenerate (ie have the same energy)? A: 2 and 3, 5 and 6.
* which modes are "bending" vibrations and which are "bond stretch" vibrations? A: 1, 2,3 are bending vibrations, 4, 5, 6 are bond stretch vibrations.
* which mode is highly symmetric? A: 1,4 are highly symmetric.
* one mode is known as the "umbrella" mode, which one is this? A: 1 is known as the "umbrella" mode.
* how many bands would you expect to see in an experimental spectrum of gaseous ammonia? A: 4.

The charge on N-atom is -1.125, and the charge on H-atoms are 0.375. I would expect the charge on N-atom to be negative and the charge on H-atom to be positive, since nitrogen is more electronegative than hydrogen, the electrons in the bonds tend to be closer to the N-atom.

{| class="wikitable"
!molecule
!N2
|-
|Calculation Method
|RB3LYP
|-
|Basis Set
|6-31G(d,p)
|-
|Final energy E(RB3LYP)
|<nowiki>-109.52359111 a.u.</nowiki>
|-
|RMS Gradient
|0.02473091 a.u.
|-
|Point Group
|D*H
|-
|Optimised bond length
|1.09Å
|}
<pre>

Item Value Threshold Converged?

Maximum Force 0.000001 0.000450 YES

RMS Force 0.000001 0.000300 YES

Maximum Displacement 0.000000 0.001800 YES

RMS Displacement 0.000000 0.001200 YES

</pre>

<jmol><jmolApplet>
<title>test molecule</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>IRENE_N2_OPTF.LOG</uploadedFileContents>
</jmolApplet></jmol>

[[File:N2 Screenshot.png]]

NBO charges: 0
{| class="wikitable"
!vibration
!wavenumber/cm-1
!symmetry
!intensity
|-
|1
|2457
|SGG
|0
|}
{| class="wikitable"
!molecule
!H2
|-
|Calculation Method
|RB3LYP
|-
|Basis Set
|6-31G(d,p)
|-
|Final energy E(RB3LYP)
|<nowiki>-1.15928020 a.u.</nowiki>
|-
|RMS Gradient
|0.09719500 a.u.
|-
|Point Group
|D*H
|-
|Optimised bond length
|0.600Å
|}
<pre>

Item Value Threshold Converged?

Maximum Force 0.000000 0.000450 YES

RMS Force 0.000000 0.000300 YES

Maximum Displacement 0.000000 0.001800 YES

RMS Displacement 0.000001 0.001200 YES

</pre>

<jmol><jmolApplet>
<title>test molecule</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>IRENE_H2_OPTF.LOG</uploadedFileContents>
</jmolApplet></jmol>

{| class="wikitable"
!vibration
!wavenumber/cm-1
!symmetry
!intensity
|-
|1
|4466
|SGG
|0
|}
[[File:H2 Screenshot.png]]

E(NH3)=-56.41397188 a.u.
2*E(NH3)=-112.82794376 a.u.
E(N2)=-109.52359111 a.u.
E(H2)=-1.15928020 a.u.
3*E(H2)=-3.4778406 a.u.
ΔE=2*E(NH3)-[E(N2)+3*E(H2)]=0.17348795 a.u.= 0.17349 a.u.=455.5 kJ/mol

Gaseous reactants are more stable.

<pre>
molecule SH2
Calculation Method RB3LYP
Basis Set 6-31G(d,p)
Final Energy E(RB3LYP) -399.39162414 a.u.
RMS Gradient 0.00012068 a.u.
Point Group C2V
Optimised S-H bond loength 1.35Å
Optimised H-S-H bonf angle 93°
</pre>

<pre>

Item Value Threshold Converged?
Maximum Force 0.000175 0.000450 YES
RMS Force 0.000145 0.000300 YES
Maximum Displacement 0.000386 0.001800 YES
RMS Displacement 0.000386 0.001200 YES
</pre>

[[File:SH2 screenshot.png]]

<jmol><jmolApplet>
<title>test molecule</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>IRENE2_SH2_OPTF.LOG</uploadedFileContents>
</jmolApplet></jmol>
The optimisation file is liked to [[Media:IRENE2_SH2_OPTF.LOG| here]]

<pre>
vibration wavenumber/cm-1 symmetry intensity
1 1224 A1 5
2 2692 A1 7
3 2712 B2 9
</pre>

The charge on the S-atom is -0.164, the charges on the H-atoms are 0.082.

Rep:Mod:ZHF3918

2019-02-22T10:43:14Z

Zh3918:

Molecule: NH3;

Calculation method: RB3LYP;

Basis set: 6-31G(d,p);

Final energy E(RB3LYP): -56.44397188 a.u.;

RMS gradient: 0.05399560 a.u.;

Point group: C3V;

Optimised N-H bond distance: 1.018Å

<nowiki>;</nowiki>

Optimised H-N-H bond angle: 106°

<nowiki><pre></nowiki>

<pre>

Item Value Threshold Converged?

Maximum Force 0.000004 0.000450 YES

RMS Force 0.000004 0.000300 YES

Maximum Displacement 0.000072 0.001800 YES

RMS Displacement 0.000035 0.001200 YES

</pre>

<jmol><jmolApplet>
<title>test molecule</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>IRENE_NH3_OPTF.LOG</uploadedFileContents>
</jmolApplet></jmol>

The optimisation file is liked to [[Media:IRENE_NH3_OPTF.LOG| here]]

[[:File:Screenshot (2).png]]

{| class="wikitable"
!vabration
!wavenumber/cm-1
!symmetry
!intensity
|-
|1
|1090
|A1
|145
|-
|2
|1694
|E
|14
|-
|3
|1694
|E
|14
|-
|4
|3461
|A1
|1
|-
|5
|3590
|E
|0
|-
|6
|3590
|E
|0
|}
* how many modes do you expect from the 3N-6 rule? A: 6 modes.
* which modes are degenerate (ie have the same energy)? A: 2 and 3, 5 and 6.
* which modes are "bending" vibrations and which are "bond stretch" vibrations? A: 1, 2,3 are bending vibrations, 4, 5, 6 are bond stretch vibrations.
* which mode is highly symmetric? A: 1,4 are highly symmetric.
* one mode is known as the "umbrella" mode, which one is this? A: 1 is known as the "umbrella" mode.
* how many bands would you expect to see in an experimental spectrum of gaseous ammonia? A: 4.

The charge on N-atom is -1.125, and the charge on H-atoms are 0.375. I would expect the charge on N-atom to be negative and the charge on H-atom to be positive, since nitrogen is more electronegative than hydrogen, the electrons in the bonds tend to be closer to the N-atom.

{| class="wikitable"
!molecule
!N2
|-
|Calculation Method
|RB3LYP
|-
|Basis Set
|6-31G(d,p)
|-
|Final energy E(RB3LYP)
|<nowiki>-109.52359111 a.u.</nowiki>
|-
|RMS Gradient
|0.02473091 a.u.
|-
|Point Group
|D*H
|-
|Optimised bond length
|1.09Å
|}
<pre>

Item Value Threshold Converged?

Maximum Force 0.000001 0.000450 YES

RMS Force 0.000001 0.000300 YES

Maximum Displacement 0.000000 0.001800 YES

RMS Displacement 0.000000 0.001200 YES

</pre>

<jmol><jmolApplet>
<title>test molecule</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>IRENE_N2_OPTF.LOG</uploadedFileContents>
</jmolApplet></jmol>

[[File:N2 Screenshot.png]]

NBO charges: 0
{| class="wikitable"
!vibration
!wavenumber/cm-1
!symmetry
!intensity
|-
|1
|2457
|SGG
|0
|}
{| class="wikitable"
!molecule
!H2
|-
|Calculation Method
|RB3LYP
|-
|Basis Set
|6-31G(d,p)
|-
|Final energy E(RB3LYP)
|<nowiki>-1.15928020 a.u.</nowiki>
|-
|RMS Gradient
|0.09719500 a.u.
|-
|Point Group
|D*H
|-
|Optimised bond length
|0.600Å
|}
<pre>

Item Value Threshold Converged?

Maximum Force 0.000000 0.000450 YES

RMS Force 0.000000 0.000300 YES

Maximum Displacement 0.000000 0.001800 YES

RMS Displacement 0.000001 0.001200 YES

</pre>

<jmol><jmolApplet>
<title>test molecule</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>IRENE_H2_OPTF.LOG</uploadedFileContents>
</jmolApplet></jmol>

{| class="wikitable"
!vibration
!wavenumber/cm-1
!symmetry
!intensity
|-
|1
|4466
|SGG
|0
|}
[[File:H2 Screenshot.png]]

E(NH3)=-56.41397188 a.u.
2*E(NH3)=-112.82794376 a.u.
E(N2)=-109.52359111 a.u.
E(H2)=-1.15928020 a.u.
3*E(H2)=-3.4778406 a.u.
ΔE=2*E(NH3)-[E(N2)+3*E(H2)]=0.17348795 a.u.= 0.17349 a.u.=455.5 kJ/mol

Gaseous reactants are more stable.

<pre>
molecule SH2
Calculation Method RB3LYP
Basis Set 6-31G(d,p)
Final Energy E(RB3LYP) -399.39162414 a.u.
RMS Gradient 0.00012068 a.u.
Point Group C2V
Optimised S-H bond loength 1.35Å
Optimised H-S-H bonf angle 93°
</pre>

<pre>

Item Value Threshold Converged?
Maximum Force 0.000175 0.000450 YES
RMS Force 0.000145 0.000300 YES
Maximum Displacement 0.000386 0.001800 YES
RMS Displacement 0.000386 0.001200 YES
</pre>

[[File:SH2 screenshot.png]]

<jmol><jmolApplet>
<title>test molecule</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>IRENE2_SH2_OPTF.LOG</uploadedFileContents>
</jmolApplet></jmol>
The optimisation file is liked to [[Media:IRENE2_SH2_OPTF.LOG| here]]

Rep:Mod:ZHF3918

2019-02-22T10:31:16Z

Zh3918:

Molecule: NH3;

Calculation method: RB3LYP;

Basis set: 6-31G(d,p);

Final energy E(RB3LYP): -56.44397188 a.u.;

RMS gradient: 0.05399560 a.u.;

Point group: C3V;

Optimised N-H bond distance: 1.018Å

<nowiki>;</nowiki>

Optimised H-N-H bond angle: 106°

<nowiki><pre></nowiki>

<pre>

Item Value Threshold Converged?

Maximum Force 0.000004 0.000450 YES

RMS Force 0.000004 0.000300 YES

Maximum Displacement 0.000072 0.001800 YES

RMS Displacement 0.000035 0.001200 YES

</pre>

<jmol><jmolApplet>
<title>test molecule</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>IRENE_NH3_OPTF.LOG</uploadedFileContents>
</jmolApplet></jmol>

The optimisation file is liked to [[Media:IRENE_NH3_OPTF.LOG| here]]

[[:File:Screenshot (2).png]]

{| class="wikitable"
!vabration
!wavenumber/cm-1
!symmetry
!intensity
|-
|1
|1090
|A1
|145
|-
|2
|1694
|E
|14
|-
|3
|1694
|E
|14
|-
|4
|3461
|A1
|1
|-
|5
|3590
|E
|0
|-
|6
|3590
|E
|0
|}
* how many modes do you expect from the 3N-6 rule? A: 6 modes.
* which modes are degenerate (ie have the same energy)? A: 2 and 3, 5 and 6.
* which modes are "bending" vibrations and which are "bond stretch" vibrations? A: 1, 2,3 are bending vibrations, 4, 5, 6 are bond stretch vibrations.
* which mode is highly symmetric? A: 1,4 are highly symmetric.
* one mode is known as the "umbrella" mode, which one is this? A: 1 is known as the "umbrella" mode.
* how many bands would you expect to see in an experimental spectrum of gaseous ammonia? A: 4.

The charge on N-atom is -1.125, and the charge on H-atoms are 0.375. I would expect the charge on N-atom to be negative and the charge on H-atom to be positive, since nitrogen is more electronegative than hydrogen, the electrons in the bonds tend to be closer to the N-atom.

{| class="wikitable"
!molecule
!N2
|-
|Calculation Method
|RB3LYP
|-
|Basis Set
|6-31G(d,p)
|-
|Final energy E(RB3LYP)
|<nowiki>-109.52359111 a.u.</nowiki>
|-
|RMS Gradient
|0.02473091 a.u.
|-
|Point Group
|D*H
|-
|Optimised bond length
|1.09Å
|}
<pre>

Item Value Threshold Converged?

Maximum Force 0.000001 0.000450 YES

RMS Force 0.000001 0.000300 YES

Maximum Displacement 0.000000 0.001800 YES

RMS Displacement 0.000000 0.001200 YES

</pre>

<jmol><jmolApplet>
<title>test molecule</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>IRENE_N2_OPTF.LOG</uploadedFileContents>
</jmolApplet></jmol>

[[File:N2 Screenshot.png]]

NBO charges: 0
{| class="wikitable"
!vibration
!wavenumber/cm-1
!symmetry
!intensity
|-
|1
|2457
|SGG
|0
|}
{| class="wikitable"
!molecule
!H2
|-
|Calculation Method
|RB3LYP
|-
|Basis Set
|6-31G(d,p)
|-
|Final energy E(RB3LYP)
|<nowiki>-1.15928020 a.u.</nowiki>
|-
|RMS Gradient
|0.09719500 a.u.
|-
|Point Group
|D*H
|-
|Optimised bond length
|0.600Å
|}
<pre>

Item Value Threshold Converged?

Maximum Force 0.000000 0.000450 YES

RMS Force 0.000000 0.000300 YES

Maximum Displacement 0.000000 0.001800 YES

RMS Displacement 0.000001 0.001200 YES

</pre>

<jmol><jmolApplet>
<title>test molecule</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>IRENE_H2_OPTF.LOG</uploadedFileContents>
</jmolApplet></jmol>

{| class="wikitable"
!vibration
!wavenumber/cm-1
!symmetry
!intensity
|-
|1
|4466
|SGG
|0
|}
[[File:H2 Screenshot.png]]

E(NH3)=-56.41397188 a.u.
2*E(NH3)=-112.82794376 a.u.
E(N2)=-109.52359111 a.u.
E(H2)=-1.15928020 a.u.
3*E(H2)=-3.4778406 a.u.
ΔE=2*E(NH3)-[E(N2)+3*E(H2)]=0.17348795 a.u.= 0.17349 a.u.=455.5 kJ/mol

Gaseous reactants are more stable.

<pre>
molecule SH2
Calculation Method RB3LYP
Basis Set 6-31G(d,p)
Final Energy E(RB3LYP) -399.39162414 a.u.
RMS Gradient 0.00012068 a.u.
Point Group C2V
</pre>

<pre>

Item Value Threshold Converged?
Maximum Force 0.000175 0.000450 YES
RMS Force 0.000145 0.000300 YES
Maximum Displacement 0.000386 0.001800 YES
RMS Displacement 0.000386 0.001200 YES
</pre>

[[File:SH2 screenshot.png]]

<jmol><jmolApplet>
<title>test molecule</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>IRENE2_SH2_OPTF.LOG</uploadedFileContents>
</jmolApplet></jmol>

File:H2 Screenshot.png

2019-02-22T10:30:36Z

Zh3918:

File:N2 Screenshot.png

2019-02-22T10:29:29Z

Zh3918:

Rep:Mod:ZHF3918

2019-02-22T10:24:57Z

Zh3918:

Molecule: NH3;

Calculation method: RB3LYP;

Basis set: 6-31G(d,p);

Final energy E(RB3LYP): -56.44397188 a.u.;

RMS gradient: 0.05399560 a.u.;

Point group: C3V;

Optimised N-H bond distance: 1.018Å

<nowiki>;</nowiki>

Optimised H-N-H bond angle: 106°

<nowiki><pre></nowiki>

<pre>

Item Value Threshold Converged?

Maximum Force 0.000004 0.000450 YES

RMS Force 0.000004 0.000300 YES

Maximum Displacement 0.000072 0.001800 YES

RMS Displacement 0.000035 0.001200 YES

</pre>

<jmol><jmolApplet>
<title>test molecule</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>IRENE_NH3_OPTF.LOG</uploadedFileContents>
</jmolApplet></jmol>

The optimisation file is liked to [[Media:IRENE_NH3_OPTF.LOG| here]]

[[:File:Screenshot (2).png]]

{| class="wikitable"
!vabration
!wavenumber/cm-1
!symmetry
!intensity
|-
|1
|1090
|A1
|145
|-
|2
|1694
|E
|14
|-
|3
|1694
|E
|14
|-
|4
|3461
|A1
|1
|-
|5
|3590
|E
|0
|-
|6
|3590
|E
|0
|}
* how many modes do you expect from the 3N-6 rule? A: 6 modes.
* which modes are degenerate (ie have the same energy)? A: 2 and 3, 5 and 6.
* which modes are "bending" vibrations and which are "bond stretch" vibrations? A: 1, 2,3 are bending vibrations, 4, 5, 6 are bond stretch vibrations.
* which mode is highly symmetric? A: 1,4 are highly symmetric.
* one mode is known as the "umbrella" mode, which one is this? A: 1 is known as the "umbrella" mode.
* how many bands would you expect to see in an experimental spectrum of gaseous ammonia? A: 4.

The charge on N-atom is -1.125, and the charge on H-atoms are 0.375. I would expect the charge on N-atom to be negative and the charge on H-atom to be positive, since nitrogen is more electronegative than hydrogen, the electrons in the bonds tend to be closer to the N-atom.

{| class="wikitable"
!molecule
!N2
|-
|Calculation Method
|RB3LYP
|-
|Basis Set
|6-31G(d,p)
|-
|Final energy E(RB3LYP)
|<nowiki>-109.52359111 a.u.</nowiki>
|-
|RMS Gradient
|0.02473091 a.u.
|-
|Point Group
|D*H
|-
|Optimised bond length
|1.09Å
|}
<pre>

Item Value Threshold Converged?

Maximum Force 0.000001 0.000450 YES

RMS Force 0.000001 0.000300 YES

Maximum Displacement 0.000000 0.001800 YES

RMS Displacement 0.000000 0.001200 YES

</pre>

<jmol><jmolApplet>
<title>test molecule</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>IRENE_N2_OPTF.LOG</uploadedFileContents>
</jmolApplet></jmol>

[[:File: Screenshot(7).png]]

NBO charges: 0
{| class="wikitable"
!vibration
!wavenumber/cm-1
!symmetry
!intensity
|-
|1
|2457
|SGG
|0
|}
{| class="wikitable"
!molecule
!H2
|-
|Calculation Method
|RB3LYP
|-
|Basis Set
|6-31G(d,p)
|-
|Final energy E(RB3LYP)
|<nowiki>-1.15928020 a.u.</nowiki>
|-
|RMS Gradient
|0.09719500 a.u.
|-
|Point Group
|D*H
|-
|Optimised bond length
|0.600Å
|}
<pre>

Item Value Threshold Converged?

Maximum Force 0.000000 0.000450 YES

RMS Force 0.000000 0.000300 YES

Maximum Displacement 0.000000 0.001800 YES

RMS Displacement 0.000001 0.001200 YES

</pre>

<jmol><jmolApplet>
<title>test molecule</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>IRENE_H2_OPTF.LOG</uploadedFileContents>
</jmolApplet></jmol>

{| class="wikitable"
!vibration
!wavenumber/cm-1
!symmetry
!intensity
|-
|1
|4466
|SGG
|0
|}
[[File:Screenshot(9).png]]

E(NH3)=-56.41397188 a.u.
2*E(NH3)=-112.82794376 a.u.
E(N2)=-109.52359111 a.u.
E(H2)=-1.15928020 a.u.
3*E(H2)=-3.4778406 a.u.
ΔE=2*E(NH3)-[E(N2)+3*E(H2)]=0.17348795 a.u.= 0.17349 a.u.=455.5 kJ/mol

Gaseous reactants are more stable.

<pre>
molecule SH2
Calculation Method RB3LYP
Basis Set 6-31G(d,p)
Final Energy E(RB3LYP) -399.39162414 a.u.
RMS Gradient 0.00012068 a.u.
Point Group C2V
</pre>

<pre>

Item Value Threshold Converged?
Maximum Force 0.000175 0.000450 YES
RMS Force 0.000145 0.000300 YES
Maximum Displacement 0.000386 0.001800 YES
RMS Displacement 0.000386 0.001200 YES
</pre>

[[File:SH2 screenshot.png]]

<jmol><jmolApplet>
<title>test molecule</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>IRENE2_SH2_OPTF.LOG</uploadedFileContents>
</jmolApplet></jmol>

File:IRENE2 SH2 OPTF.LOG

2019-02-22T10:23:11Z

Zh3918:

Rep:Mod:ZHF3918

2019-02-22T10:22:43Z

Zh3918:

Molecule: NH3;

Calculation method: RB3LYP;

Basis set: 6-31G(d,p);

Final energy E(RB3LYP): -56.44397188 a.u.;

RMS gradient: 0.05399560 a.u.;

Point group: C3V;

Optimised N-H bond distance: 1.018Å

<nowiki>;</nowiki>

Optimised H-N-H bond angle: 106°

<nowiki><pre></nowiki>

<pre>

Item Value Threshold Converged?

Maximum Force 0.000004 0.000450 YES

RMS Force 0.000004 0.000300 YES

Maximum Displacement 0.000072 0.001800 YES

RMS Displacement 0.000035 0.001200 YES

</pre>

<jmol><jmolApplet>
<title>test molecule</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>IRENE_NH3_OPTF.LOG</uploadedFileContents>
</jmolApplet></jmol>

The optimisation file is liked to [[Media:IRENE_NH3_OPTF.LOG| here]]

[[:File:Screenshot (2).png]]

{| class="wikitable"
!vabration
!wavenumber/cm-1
!symmetry
!intensity
|-
|1
|1090
|A1
|145
|-
|2
|1694
|E
|14
|-
|3
|1694
|E
|14
|-
|4
|3461
|A1
|1
|-
|5
|3590
|E
|0
|-
|6
|3590
|E
|0
|}
* how many modes do you expect from the 3N-6 rule? A: 6 modes.
* which modes are degenerate (ie have the same energy)? A: 2 and 3, 5 and 6.
* which modes are "bending" vibrations and which are "bond stretch" vibrations? A: 1, 2,3 are bending vibrations, 4, 5, 6 are bond stretch vibrations.
* which mode is highly symmetric? A: 1,4 are highly symmetric.
* one mode is known as the "umbrella" mode, which one is this? A: 1 is known as the "umbrella" mode.
* how many bands would you expect to see in an experimental spectrum of gaseous ammonia? A: 4.

The charge on N-atom is -1.125, and the charge on H-atoms are 0.375. I would expect the charge on N-atom to be negative and the charge on H-atom to be positive, since nitrogen is more electronegative than hydrogen, the electrons in the bonds tend to be closer to the N-atom.

{| class="wikitable"
!molecule
!N2
|-
|Calculation Method
|RB3LYP
|-
|Basis Set
|6-31G(d,p)
|-
|Final energy E(RB3LYP)
|<nowiki>-109.52359111 a.u.</nowiki>
|-
|RMS Gradient
|0.02473091 a.u.
|-
|Point Group
|D*H
|-
|Optimised bond length
|1.09Å
|}
<pre>

Item Value Threshold Converged?

Maximum Force 0.000001 0.000450 YES

RMS Force 0.000001 0.000300 YES

Maximum Displacement 0.000000 0.001800 YES

RMS Displacement 0.000000 0.001200 YES

</pre>

<jmol><jmolApplet>
<title>test molecule</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>IRENE_N2_OPTF.LOG</uploadedFileContents>
</jmolApplet></jmol>

[[:File: Screenshot(7).png]]

NBO charges: 0
{| class="wikitable"
!vibration
!wavenumber/cm-1
!symmetry
!intensity
|-
|1
|2457
|SGG
|0
|}
{| class="wikitable"
!molecule
!H2
|-
|Calculation Method
|RB3LYP
|-
|Basis Set
|6-31G(d,p)
|-
|Final energy E(RB3LYP)
|<nowiki>-1.15928020 a.u.</nowiki>
|-
|RMS Gradient
|0.09719500 a.u.
|-
|Point Group
|D*H
|-
|Optimised bond length
|0.600Å
|}
<pre>

Item Value Threshold Converged?

Maximum Force 0.000000 0.000450 YES

RMS Force 0.000000 0.000300 YES

Maximum Displacement 0.000000 0.001800 YES

RMS Displacement 0.000001 0.001200 YES

</pre>

<jmol><jmolApplet>
<title>test molecule</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>IRENE_H2_OPTF.LOG</uploadedFileContents>
</jmolApplet></jmol>

{| class="wikitable"
!vibration
!wavenumber/cm-1
!symmetry
!intensity
|-
|1
|4466
|SGG
|0
|}
[[File:Screenshot(9).png]]

E(NH3)=-56.41397188 a.u.
2*E(NH3)=-112.82794376 a.u.
E(N2)=-109.52359111 a.u.
E(H2)=-1.15928020 a.u.
3*E(H2)=-3.4778406 a.u.
ΔE=2*E(NH3)-[E(N2)+3*E(H2)]=0.17348795 a.u.= 0.17349 a.u.=455.5 kJ/mol

Gaseous reactants are more stable.

<pre>
molecule SH2
Calculation Method RB3LYP
Basis Set 6-31G(d,p)
Final Energy E(RB3LYP) -399.39162414 a.u.
RMS Gradient 0.00012068 a.u.
Point Group C2V
</pre>

<pre>

Item Value Threshold Converged?
Maximum Force 0.000175 0.000450 YES
RMS Force 0.000145 0.000300 YES
Maximum Displacement 0.000386 0.001800 YES
RMS Displacement 0.000386 0.001200 YES
</pre>

[[File:SH2 screenshot.png]]

File:SH2 screenshot.png

2019-02-22T10:20:35Z

Zh3918:

Rep:Mod:ZHF3918

2019-02-22T10:20:23Z

Zh3918:

Molecule: NH3;

Calculation method: RB3LYP;

Basis set: 6-31G(d,p);

Final energy E(RB3LYP): -56.44397188 a.u.;

RMS gradient: 0.05399560 a.u.;

Point group: C3V;

Optimised N-H bond distance: 1.018Å

<nowiki>;</nowiki>

Optimised H-N-H bond angle: 106°

<nowiki><pre></nowiki>

<pre>

Item Value Threshold Converged?

Maximum Force 0.000004 0.000450 YES

RMS Force 0.000004 0.000300 YES

Maximum Displacement 0.000072 0.001800 YES

RMS Displacement 0.000035 0.001200 YES

</pre>

<jmol><jmolApplet>
<title>test molecule</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>IRENE_NH3_OPTF.LOG</uploadedFileContents>
</jmolApplet></jmol>

The optimisation file is liked to [[Media:IRENE_NH3_OPTF.LOG| here]]

[[:File:Screenshot (2).png]]

{| class="wikitable"
!vabration
!wavenumber/cm-1
!symmetry
!intensity
|-
|1
|1090
|A1
|145
|-
|2
|1694
|E
|14
|-
|3
|1694
|E
|14
|-
|4
|3461
|A1
|1
|-
|5
|3590
|E
|0
|-
|6
|3590
|E
|0
|}
* how many modes do you expect from the 3N-6 rule? A: 6 modes.
* which modes are degenerate (ie have the same energy)? A: 2 and 3, 5 and 6.
* which modes are "bending" vibrations and which are "bond stretch" vibrations? A: 1, 2,3 are bending vibrations, 4, 5, 6 are bond stretch vibrations.
* which mode is highly symmetric? A: 1,4 are highly symmetric.
* one mode is known as the "umbrella" mode, which one is this? A: 1 is known as the "umbrella" mode.
* how many bands would you expect to see in an experimental spectrum of gaseous ammonia? A: 4.

The charge on N-atom is -1.125, and the charge on H-atoms are 0.375. I would expect the charge on N-atom to be negative and the charge on H-atom to be positive, since nitrogen is more electronegative than hydrogen, the electrons in the bonds tend to be closer to the N-atom.

{| class="wikitable"
!molecule
!N2
|-
|Calculation Method
|RB3LYP
|-
|Basis Set
|6-31G(d,p)
|-
|Final energy E(RB3LYP)
|<nowiki>-109.52359111 a.u.</nowiki>
|-
|RMS Gradient
|0.02473091 a.u.
|-
|Point Group
|D*H
|-
|Optimised bond length
|1.09Å
|}
<pre>

Item Value Threshold Converged?

Maximum Force 0.000001 0.000450 YES

RMS Force 0.000001 0.000300 YES

Maximum Displacement 0.000000 0.001800 YES

RMS Displacement 0.000000 0.001200 YES

</pre>

<jmol><jmolApplet>
<title>test molecule</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>IRENE_N2_OPTF.LOG</uploadedFileContents>
</jmolApplet></jmol>

[[:File: Screenshot(7).png]]

NBO charges: 0
{| class="wikitable"
!vibration
!wavenumber/cm-1
!symmetry
!intensity
|-
|1
|2457
|SGG
|0
|}
{| class="wikitable"
!molecule
!H2
|-
|Calculation Method
|RB3LYP
|-
|Basis Set
|6-31G(d,p)
|-
|Final energy E(RB3LYP)
|<nowiki>-1.15928020 a.u.</nowiki>
|-
|RMS Gradient
|0.09719500 a.u.
|-
|Point Group
|D*H
|-
|Optimised bond length
|0.600Å
|}
<pre>

Item Value Threshold Converged?

Maximum Force 0.000000 0.000450 YES

RMS Force 0.000000 0.000300 YES

Maximum Displacement 0.000000 0.001800 YES

RMS Displacement 0.000001 0.001200 YES

</pre>

<jmol><jmolApplet>
<title>test molecule</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>IRENE_H2_OPTF.LOG</uploadedFileContents>
</jmolApplet></jmol>

{| class="wikitable"
!vibration
!wavenumber/cm-1
!symmetry
!intensity
|-
|1
|4466
|SGG
|0
|}
[[File:Screenshot(9).png]]

E(NH3)=-56.41397188 a.u.
2*E(NH3)=-112.82794376 a.u.
E(N2)=-109.52359111 a.u.
E(H2)=-1.15928020 a.u.
3*E(H2)=-3.4778406 a.u.
ΔE=2*E(NH3)-[E(N2)+3*E(H2)]=0.17348795 a.u.= 0.17349 a.u.=455.5 kJ/mol

Gaseous reactants are more stable.

<pre>
molecule SH2
Calculation Method RB3LYP
Basis Set 6-31G(d,p)
Final Energy E(RB3LYP) -399.39162414 a.u.
RMS Gradient 0.00012068 a.u.
Point Group C2V
</pre>

<pre>

Item Value Threshold Converged?
Maximum Force 0.000175 0.000450 YES
RMS Force 0.000145 0.000300 YES
Maximum Displacement 0.000386 0.001800 YES
RMS Displacement 0.000386 0.001200 YES
</pre>

Rep:Mod:ZHF3918

2019-02-22T10:13:56Z

Zh3918:

Molecule: NH3;

Calculation method: RB3LYP;

Basis set: 6-31G(d,p);

Final energy E(RB3LYP): -56.44397188 a.u.;

RMS gradient: 0.05399560 a.u.;

Point group: C3V;

Optimised N-H bond distance: 1.018Å

<nowiki>;</nowiki>

Optimised H-N-H bond angle: 106°

<nowiki><pre></nowiki>

<pre>

Item Value Threshold Converged?

Maximum Force 0.000004 0.000450 YES

RMS Force 0.000004 0.000300 YES

Maximum Displacement 0.000072 0.001800 YES

RMS Displacement 0.000035 0.001200 YES

</pre>

<jmol><jmolApplet>
<title>test molecule</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>IRENE_NH3_OPTF.LOG</uploadedFileContents>
</jmolApplet></jmol>

The optimisation file is liked to [[Media:IRENE_NH3_OPTF.LOG| here]]

[[:File:Screenshot (2).png]]

{| class="wikitable"
!vabration
!wavenumber/cm-1
!symmetry
!intensity
|-
|1
|1090
|A1
|145
|-
|2
|1694
|E
|14
|-
|3
|1694
|E
|14
|-
|4
|3461
|A1
|1
|-
|5
|3590
|E
|0
|-
|6
|3590
|E
|0
|}
* how many modes do you expect from the 3N-6 rule? A: 6 modes.
* which modes are degenerate (ie have the same energy)? A: 2 and 3, 5 and 6.
* which modes are "bending" vibrations and which are "bond stretch" vibrations? A: 1, 2,3 are bending vibrations, 4, 5, 6 are bond stretch vibrations.
* which mode is highly symmetric? A: 1,4 are highly symmetric.
* one mode is known as the "umbrella" mode, which one is this? A: 1 is known as the "umbrella" mode.
* how many bands would you expect to see in an experimental spectrum of gaseous ammonia? A: 4.

The charge on N-atom is -1.125, and the charge on H-atoms are 0.375. I would expect the charge on N-atom to be negative and the charge on H-atom to be positive, since nitrogen is more electronegative than hydrogen, the electrons in the bonds tend to be closer to the N-atom.

{| class="wikitable"
!molecule
!N2
|-
|Calculation Method
|RB3LYP
|-
|Basis Set
|6-31G(d,p)
|-
|Final energy E(RB3LYP)
|<nowiki>-109.52359111 a.u.</nowiki>
|-
|RMS Gradient
|0.02473091 a.u.
|-
|Point Group
|D*H
|-
|Optimised bond length
|1.09Å
|}
<pre>

Item Value Threshold Converged?

Maximum Force 0.000001 0.000450 YES

RMS Force 0.000001 0.000300 YES

Maximum Displacement 0.000000 0.001800 YES

RMS Displacement 0.000000 0.001200 YES

</pre>

<jmol><jmolApplet>
<title>test molecule</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>IRENE_N2_OPTF.LOG</uploadedFileContents>
</jmolApplet></jmol>

[[:File: Screenshot(7).png]]

NBO charges: 0
{| class="wikitable"
!vibration
!wavenumber/cm-1
!symmetry
!intensity
|-
|1
|2457
|SGG
|0
|}
{| class="wikitable"
!molecule
!H2
|-
|Calculation Method
|RB3LYP
|-
|Basis Set
|6-31G(d,p)
|-
|Final energy E(RB3LYP)
|<nowiki>-1.15928020 a.u.</nowiki>
|-
|RMS Gradient
|0.09719500 a.u.
|-
|Point Group
|D*H
|-
|Optimised bond length
|0.600Å
|}
<pre>

Item Value Threshold Converged?

Maximum Force 0.000000 0.000450 YES

RMS Force 0.000000 0.000300 YES

Maximum Displacement 0.000000 0.001800 YES

RMS Displacement 0.000001 0.001200 YES

</pre>

<jmol><jmolApplet>
<title>test molecule</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>IRENE_H2_OPTF.LOG</uploadedFileContents>
</jmolApplet></jmol>

{| class="wikitable"
!vibration
!wavenumber/cm-1
!symmetry
!intensity
|-
|1
|4466
|SGG
|0
|}
[[File:Screenshot(9).png]]

E(NH3)=-56.41397188 a.u.
2*E(NH3)=-112.82794376 a.u.
E(N2)=-109.52359111 a.u.
E(H2)=-1.15928020 a.u.
3*E(H2)=-3.4778406 a.u.
ΔE=2*E(NH3)-[E(N2)+3*E(H2)]=0.17348795 a.u.= 0.17349 a.u.=455.5 kJ/mol

Gaseous reactants are more stable.

<pre>
molecule SH2
Calculation Method RB3LYP
Basis Set 6-31G(d,p)
Final Energy E(RB3LYP) -399.39162414 a.u.
RMS Gradient 0.00012068 a.u.
Point Group C2V
</pre>

Rep:Mod:ZHF3918

2019-02-22T09:47:27Z

Zh3918:

Rep:Mod:ZHF3918

2019-02-22T09:29:02Z

Zh3918:

Rep:Mod:ZHF3918

2019-02-22T09:26:36Z

Zh3918:

Rep:Mod:ZHF3918

2019-02-22T09:24:56Z

Zh3918:

Rep:Mod:ZHF3918

2019-02-22T09:23:43Z

Zh3918:

Rep:Mod:ZHF3918

2019-02-21T23:38:31Z

Zh3918:

File:Screenshot (9).png

2019-02-21T23:37:24Z

Zh3918:

Rep:Mod:ZHF3918

2019-02-21T23:37:01Z

Zh3918:

Rep:Mod:ZHF3918

2019-02-21T23:32:16Z

Zh3918:

File:IRENE H2 OPTF.LOG

2019-02-21T23:31:20Z

Zh3918:

Rep:Mod:ZHF3918

2019-02-21T23:30:47Z

Zh3918:

Rep:Mod:ZHF3918

2019-02-21T23:29:18Z

Zh3918:

Rep:Mod:ZHF3918

2019-02-21T23:17:08Z

Zh3918:

File:Screenshot (7).png

2019-02-21T23:10:43Z

Zh3918:

Rep:Mod:ZHF3918

2019-02-21T23:10:29Z

Zh3918:

Rep:Mod:ZHF3918

2019-02-21T23:07:41Z

Zh3918:

File:IRENE N2 OPTF.LOG

2019-02-21T23:06:18Z

Zh3918:

Rep:Mod:ZHF3918

2019-02-21T23:05:54Z

Zh3918:

Rep:Mod:ZHF3918

2019-02-21T22:42:12Z

Zh3918:

Rep:Mod:ZHF3918

2019-02-21T22:33:37Z

Zh3918:

Rep:Mod:ZHF3918

2019-02-21T22:25:23Z

Zh3918:

File:Screenshot (5).png

2019-02-21T22:21:25Z

Zh3918:

Rep:Mod:ZHF3918

2019-02-21T22:21:09Z

Zh3918:

Rep:Mod:ZHF3918

2019-02-21T22:03:52Z

Zh3918:

File:IRENE NH3 OPTF.LOG

2019-02-21T22:01:34Z

Zh3918: Zh3918 uploaded a new version of File:IRENE NH3 OPTF.LOG

File:IRENE NH3 OPTF.LOG

2019-02-21T22:01:32Z

Zh3918: Zh3918 uploaded a new version of File:IRENE NH3 OPTF.LOG

File:Screenshot (2).png

2019-02-21T22:00:18Z

Zh3918:

Rep:Mod:ZHF3918

2019-02-21T21:51:19Z

Zh3918: