ChemWiki - User contributions [en]

Rep:Mod:apb315

2016-03-11T16:32:49Z

Apb315:

= Compound Analysis =

== NH<sub>3</sub> ==

* Name: Ammonia

* Calculation Method: RB3LYP

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

* Final Energy E(RB3LYP)= -56.55776873 a.u.

* Point Group: C3V

* Bond Length= 1.01798 Å

* H-N-H Bond Angle= 105.741°

<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>Optimised model of NH3</title><script>frame 1.16</script>
<color>black</color>
<size>200</size>
<uploadedFileContents>ABOHILL_NH3_OPTF_POP.LOG</uploadedFileContents>
</jmolApplet></jmol>

[[Media:ABOHILL_NH3_OPTF_POP.LOG|NH3 optimisation log file]]

====Display Vibrations====
[[File:ABohill_nh3_display_vibrations.png|300px]]

None of the frequencies are negative so we have a minimum.

====Questions====
* Using the 3N-6 rule you would expect 6 vibrational modes for NH<sub>3</sub>.
* Modes 2 and 3 are degenerate and modes 5 and 6 are degenerate.
* Modes 1, 2 and 3 are "bending" vibrations. Modes 4,5 and 6 are "stretching" vibrations.
* Mode 4 is highly symmetric.
* Mode 1 is known as the "umbrella" vibrational mode.
* You would expect to see 4 bands in an experimental spectrum of gaseous ammonia.

====Charge====
* The charge on the N atom is -1.125.
* The charge on the H atoms is 0.375
* You would expect the N to be negatively charged and the H atoms to be positively charged because N is more electronegative than H.

==N<sub>2</sub>==

* Name: Nitrogen gas

* Calculation Method:RB3LYP

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

* Final Energy E(RB3LYP)= -109.52412868 a.u.

* Point Group: D∞h

* Bond Length= 1.10550 Å

<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>Optimised model of N2</title><script>frame 1.10</script>
<color>black</color>
<size>200</size>
<uploadedFileContents>ABOHILL_N2_OPTF_POP.LOG</uploadedFileContents>
</jmolApplet></jmol>

[[Media:ABOHILL_N2_OPTF_POP.LOG|N2 optimisation log file]]

====Display Vibrations====
[[File:ABohill_n2_display_vibrations.png|300px]]

None of the frequencies are negative so we have a minimum.

====Charge====
The charge on both N atoms is 0.000.

====Molecular Orbitals====

[[File:ABohill_n2_orbital_diagram.png|250px|Example of a molecular orbital in N<sub>2</sub>]]

==H<sub>2</sub>==

* Name: Hydrogen Gas

* Calculation Method:RB3LYP

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

* Final Energy E(RB3LYP)= -1.17853936 a.u.

* Point Group: D∞h

* Bond Length= 0.74279 Å
<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>Optimised model of H2</title><script>frame 1.12</script>
<color>black</color>
<size>200</size>
<uploadedFileContents>ABOHILL_H2_OPTF_POP.LOG</uploadedFileContents>
</jmolApplet></jmol>

[[Media:ABOHILL_H2_OPTF_POP.LOG|H2 optimisation log file]]

====Display Vibrations====
[[File:ABohill_h2_display_vibrations.png|300px]]

None of the frequencies are negative so we have a minimum.

====Charge====
The charge on both H atoms is 0.000.

==Reaction Energies==

* E(NH3)= -56.55776873 a.u.

* 2*E(NH3)= -113.11553746 a.u.

* E(N2)= -109.52412868 a.u.

* E(H2)= -1.17853936 a.u.

* 3*E(H2)= -3.53561808 a.u.

* ΔE=2*E(NH3)-[E(N2)+3*E(H2)]= -0.0557907 a.u.

* <b>ΔE=2*E(NH3)-[E(N2)+3*E(H2)]= -146.48 kjmol<sup>-1</sup></b>

* <b>The NH<sub>3</sub> product is preferred over the reactants. The product is more stable than the reactants. </b>

==SiH<sub>4</sub>==

* Name: Silane

* Calculation Method: RB3LYP

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

* Final Energy E(RB3LYP)= -291.88802760 a.u.

* Point Group: Td

* Bond Length= 1.48485 Å

* H-Si-H Bond Angle= 109.475°

<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 0.000000 0.001200 YES</pre>

<jmol><jmolApplet>
<title>Optimised model of SiH4</title><script>frame 1.19</script>
<color>black</color>
<size>200</size>
<uploadedFileContents>ABOHILL_SIH4_OPTF_POP.LOG</uploadedFileContents>
</jmolApplet></jmol>

[[Media:ABOHILL_SIH4_OPTF_POP.LOG|SiH4 optimisation log file]]

====Display Vibrations====
[[File:ABohill_sih4_display_vibrations.png|300px]]

* None of the frequencies are negative so we have a minimum.

* Modes 1, 2 and 3 are degenerate. Modes 4 and 5 are degenerate. Modes 7,8 and 9 are also degenerate.

* You would expect to see 3 bands in an experimental spectrum of SiH<sub>4</sub>. This is because there are only three unique infrared values in the table.

====Charge====
* The charge on the Si atom is 0.629.
* The charge on the H atoms is -0.157.
* You would expect the H atoms to be negatively charged and the Si atom to be positively charged because H is more electronegative than Si.

====Molecular Orbitals====
[[File:ABohill_sih4_orbital1.png|100px|Figure 1]]
[[File:ABohill_sih4_orbital2.png|100px|Figure 2]]
[[File:ABohill_sih4_orbital3.png|100px|Figure 3]]
[[File:ABohill_sih4_orbital4.png|100px|Figure 4]]
[[File:ABohill_sih4_orbital5.png|100px|Figure 5]]

Mouse over for figure numbers.

* Figure 1 has an energy of -5.28056 a.u.
* Figure 2 has an energy of -3.63858 a.u.
* Figure 3 has an energy of -0.35184 a.u.
* Figure 4 has an energy of 0.05053 a.u.
* Figure 5 has an energy of 0.22050 a.u.

File:ABohill sih4 orbital5.png

2016-03-11T16:26:04Z

Apb315:

File:ABohill sih4 orbital4.png

2016-03-11T16:25:52Z

Apb315:

File:ABohill sih4 orbital3.png

2016-03-11T16:25:40Z

Apb315:

File:ABohill sih4 orbital2.png

2016-03-11T16:25:28Z

Apb315:

File:ABohill sih4 orbital1.png

2016-03-11T16:25:17Z

Apb315:

Rep:Mod:apb315

2016-03-11T15:35:14Z

Apb315:

Rep:Mod:apb315

2016-03-11T15:03:03Z

Apb315: /* Compound Analysis */

File:ABohill sih4 display vibrations.png

2016-03-11T14:38:08Z

Apb315:

Rep:Mod:apb315

2016-03-11T14:27:01Z

Apb315:

= Compound Analysis =

== NH<sub>3</sub> ==

* Name: Ammonia

* Calculation Method: RB3LYP

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

* Final Energy E(RB3LYP)= -56.55776873 a.u.

* Point Group: C3V

* Bond Length= 1.01798 Å

* H-N-H Bond Angle= 105.741°

<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>Optimised model of NH3</title><script>frame 1.16</script>
<color>black</color>
<size>200</size>
<uploadedFileContents>ABOHILL_NH3_OPTF_POP.LOG</uploadedFileContents>
</jmolApplet></jmol>

[[Media:ABOHILL_NH3_OPTF_POP.LOG|NH3 optimisation log file]]

====Display Vibrations====
[[File:ABohill_nh3_display_vibrations.png|300px]]

====Questions====
* Using the 3N-6 rule you would expect 6 vibrational modes for NH<sub>3</sub>.
* Modes 2 and 3 are degenerate and modes 5 and 6 are degenerate.
* Modes 1, 2 and 3 are "bending" vibrations. Modes 4,5 and 6 are "stretching" vibrations.
* Mode 4 is highly symmetric.
* Mode 1 is known as the "umbrella" vibrational mode.
* You would expect to see 4 bands in an experimental spectrum of gaseous ammonia.

====Charge====
* The charge on the N atom is -1.125.
* The charge on the H atoms is 0.375
* You would expect the N to be negatively charged and the H atoms to be positively charged because N is more electronegative than H.

==N<sub>2</sub>==

* Name: Nitrogen gas

* Calculation Method:RB3LYP

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

* Final Energy E(RB3LYP)= -109.52412868 a.u.

* Point Group: D∞h

* Bond Length= 1.10550 Å

<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>Optimised model of N2</title><script>frame 1.10</script>
<color>black</color>
<size>200</size>
<uploadedFileContents>ABOHILL_N2_OPTF_POP.LOG</uploadedFileContents>
</jmolApplet></jmol>

[[Media:ABOHILL_N2_OPTF_POP.LOG|N2 optimisation log file]]

====Display Vibrations====
[[File:ABohill_n2_display_vibrations.png|300px]]

====Charge====
The charge on both N atoms is 0.000.

====Molecular Orbitals====

[[File:ABohill_n2_orbital_diagram.png|250px|Example of a molecular orbital in N<sub>2</sub>]]

==H<sub>2</sub>==

* Name: Hydrogen Gas

* Calculation Method:RB3LYP

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

* Final Energy E(RB3LYP)= -1.17853936 a.u.

* Point Group: D∞h

* Bond Length= 0.74279 Å
<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>Optimised model of H2</title><script>frame 1.12</script>
<color>black</color>
<size>200</size>
<uploadedFileContents>ABOHILL_H2_OPTF_POP.LOG</uploadedFileContents>
</jmolApplet></jmol>

[[Media:ABOHILL_H2_OPTF_POP.LOG|H2 optimisation log file]]

====Display Vibrations====
[[File:ABohill_h2_display_vibrations.png|300px]]

====Charge====
The charge on both H atoms is 0.000.

==Reaction Energies==

* E(NH3)= -56.55776873 a.u.

* 2*E(NH3)= -113.11553746 a.u.

* E(N2)= -109.52412868 a.u.

* E(H2)= -1.17853936 a.u.

* 3*E(H2)= -3.53561808 a.u.

* ΔE=2*E(NH3)-[E(N2)+3*E(H2)]= -0.0557907 a.u.

* ΔE=2*E(NH3)-[E(N2)+3*E(H2)]= -146.48 kjmol<sup>-1</sup>

* <b>The NH<sub>3</sub> product is preferred over the reactants. The product is more stable than the reactants. </b>

==SiH<sub>4</sub>==

* Name: Silane

* Calculation Method: RB3LYP

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

* Final Energy E(RB3LYP)= -291.88802760 a.u.

* Point Group: Td

* Bond Length= 1.48485 Å

* H-N-H Bond Angle= 109.475°

<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 0.000000 0.001200 YES</pre>

<jmol><jmolApplet>
<title>Optimised model of SiH4</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>ABOHILL_SIH4_OPTF_POP.LOG</uploadedFileContents>
</jmolApplet></jmol>

[[Media:ABOHILL_SIH3_OPTF_POP.LOG|SiH4 optimisation log file]]

File:ABOHILL SIH4 OPTF POP.LOG

2016-03-11T14:24:24Z

Apb315: log file for the optimization of SiH4

log file for the optimization of SiH4

Rep:Mod:apb315

2016-03-11T14:23:34Z

Apb315:

= Compound Analysis =

== NH<sub>3</sub> ==

* Name: Ammonia

* Calculation Method: RB3LYP

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

* Final Energy E(RB3LYP)= -56.55776873 a.u.

* Point Group: C3V

* Bond Length= 1.01798 Å

* H-N-H Bond Angle= 105.741°

<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>Optimised model of NH3</title><script>frame 1.16</script>
<color>black</color>
<size>200</size>
<uploadedFileContents>ABOHILL_NH3_OPTF_POP.LOG</uploadedFileContents>
</jmolApplet></jmol>

[[Media:ABOHILL_NH3_OPTF_POP.LOG|NH3 optimisation log file]]

====Display Vibrations====
[[File:ABohill_nh3_display_vibrations.png|300px]]

====Questions====
* Using the 3N-6 rule you would expect 6 vibrational modes for NH<sub>3</sub>.
* Modes 2 and 3 are degenerate and modes 5 and 6 are degenerate.
* Modes 1, 2 and 3 are "bending" vibrations. Modes 4,5 and 6 are "stretching" vibrations.
* Mode 4 is highly symmetric.
* Mode 1 is known as the "umbrella" vibrational mode.
* You would expect to see 4 bands in an experimental spectrum of gaseous ammonia.

====Charge====
* The charge on the N atom is -1.125.
* The charge on the H atoms is 0.375
* You would expect the N to be negatively charged and the H atoms to be positively charged because N is more electronegative than H.

==N<sub>2</sub>==

* Name: Nitrogen gas

* Calculation Method:RB3LYP

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

* Final Energy E(RB3LYP)= -109.52412868 a.u.

* Point Group: D∞h

* Bond Length= 1.10550 Å

<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>Optimised model of N2</title><script>frame 1.10</script>
<color>black</color>
<size>200</size>
<uploadedFileContents>ABOHILL_N2_OPTF_POP.LOG</uploadedFileContents>
</jmolApplet></jmol>

[[Media:ABOHILL_N2_OPTF_POP.LOG|N2 optimisation log file]]

====Display Vibrations====
[[File:ABohill_n2_display_vibrations.png|300px]]

====Charge====
The charge on both N atoms is 0.000.

====Molecular Orbitals====

[[File:ABohill_n2_orbital_diagram.png|250px|Example of a molecular orbital in N<sub>2</sub>]]

==H<sub>2</sub>==

* Name: Hydrogen Gas

* Calculation Method:RB3LYP

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

* Final Energy E(RB3LYP)= -1.17853936 a.u.

* Point Group: D∞h

* Bond Length= 0.74279 Å
<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>Optimised model of H2</title><script>frame 1.12</script>
<color>black</color>
<size>200</size>
<uploadedFileContents>ABOHILL_H2_OPTF_POP.LOG</uploadedFileContents>
</jmolApplet></jmol>

[[Media:ABOHILL_H2_OPTF_POP.LOG|H2 optimisation log file]]

====Display Vibrations====
[[File:ABohill_h2_display_vibrations.png|300px]]

====Charge====
The charge on both H atoms is 0.000.

==Reaction Energies==

* E(NH3)= -56.55776873 a.u.

* 2*E(NH3)= -113.11553746 a.u.

* E(N2)= -109.52412868 a.u.

* E(H2)= -1.17853936 a.u.

* 3*E(H2)= -3.53561808 a.u.

* ΔE=2*E(NH3)-[E(N2)+3*E(H2)]= -0.0557907 a.u.

* ΔE=2*E(NH3)-[E(N2)+3*E(H2)]= -146.48 kjmol<sup>-1</sup>

* <b>The NH<sub>3</sub> product is preferred over the reactants. The product is more stable than the reactants. </b>

==SiH<sub>4</sub>==

* Name: Silane

* Calculation Method: RB3LYP

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

* Final Energy E(RB3LYP)= -291.88802760 a.u.

* Point Group: Td

* Bond Length= 1.48485 Å

* H-N-H Bond Angle= 109.475°

<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 0.000000 0.001200 YES</pre>

Rep:Mod:apb315

2016-03-11T12:28:13Z

Apb315:

== <b>Compound Analysis</b> ==

== NH<sub>3</sub> ==

* Name: Ammonia

* Calculation Method: RB3LYP

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

* Final Energy E(RB3LYP)= -56.55776873 a.u.

* Point Group: C3V

* Bond Length= 1.01798 Å

* H-N-H Bond Angle= 105.741°

<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>Optimised model of NH3</title><script>frame 1.16</script>
<color>black</color>
<size>200</size>
<uploadedFileContents>ABOHILL_NH3_OPTF_POP.LOG</uploadedFileContents>
</jmolApplet></jmol>

[[Media:ABOHILL_NH3_OPTF_POP.LOG|NH3 optimisation log file]]

====Display Vibrations====
[[File:ABohill_nh3_display_vibrations.png|300px]]

====Questions====
* Using the 3N-6 rule you would expect 6 vibrational modes for NH<sub>3</sub>.
* Modes 2 and 3 are degenerate and modes 5 and 6 are degenerate.
* Modes 1, 2 and 3 are "bending" vibrations. Modes 4,5 and 6 are "stretching" vibrations.
* Mode 4 is highly symmetric.
* Mode 1 is known as the "umbrella" vibrational mode.
* You would expect to see 4 bands in an experimental spectrum of gaseous ammonia.

====Charge====
* The charge on the N atom is -1.125.
* The charge on the H atoms is 0.375
* You would expect the N to be negatively charged and the H atoms to be positively charged because N is more electronegative than H.

==N<sub>2</sub>==

* Name: Nitrogen gas

* Calculation Method:RB3LYP

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

* Final Energy E(RB3LYP)= -109.52412868 a.u.

* Point Group: D∞h

* Bond Length= 1.10550 Å

<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>Optimised model of N2</title><script>frame 1.10</script>
<color>black</color>
<size>200</size>
<uploadedFileContents>ABOHILL_N2_OPTF_POP.LOG</uploadedFileContents>
</jmolApplet></jmol>

[[Media:ABOHILL_N2_OPTF_POP.LOG|N2 optimisation log file]]

====Display Vibrations====
[[File:ABohill_n2_display_vibrations.png|300px]]

====Charge====
The charge on both N atoms is 0.000.

====Molecular Orbitals====

[[File:ABohill_n2_orbital_diagram.png|250px|Example of a molecular orbital in N<sub>2</sub>]]

==H<sub>2</sub>==

* Name: Hydrogen Gas

* Calculation Method:RB3LYP

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

* Final Energy E(RB3LYP)= -1.17853936 a.u.

* Point Group: D∞h

* Bond Length= 0.74279 Å
<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>Optimised model of H2</title><script>frame 1.12</script>
<color>black</color>
<size>200</size>
<uploadedFileContents>ABOHILL_H2_OPTF_POP.LOG</uploadedFileContents>
</jmolApplet></jmol>

[[Media:ABOHILL_H2_OPTF_POP.LOG|H2 optimisation log file]]

====Display Vibrations====
[[File:ABohill_h2_display_vibrations.png|300px]]

====Charge====
The charge on both H atoms is 0.000.

==Reaction Energies==

* E(NH3)= -56.55776873 a.u.

* 2*E(NH3)= -113.11553746 a.u.

* E(N2)= -109.52412868 a.u.

* E(H2)= -1.17853936 a.u.

* 3*E(H2)= -3.53561808 a.u.

* ΔE=2*E(NH3)-[E(N2)+3*E(H2)]= -0.0557907 a.u.

* ΔE=2*E(NH3)-[E(N2)+3*E(H2)]= -146.48 kjmol<sup>-1</sup>

* <b>The NH<sub>3</sub> product is preferred over the reactants. The products are more stable. </b>

==SiH<sub>4</sub>==

Rep:Mod:apb315

2016-03-11T12:10:09Z

Apb315: /* Molecular Orbitals */

== <b>Compound Analysis</b> ==

== NH<sub>3</sub> ==

Name: Ammonia

Calculation Method: RB3LYP

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

Final Energy E(RB3LYP)= -56.55776873 a.u.

Point Group: C3V

<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>Optimised model of NH3</title><script>frame 1.16</script>
<color>black</color>
<size>200</size>
<uploadedFileContents>ABOHILL_NH3_OPTF_POP.LOG</uploadedFileContents>
</jmolApplet></jmol>

[[Media:ABOHILL_NH3_OPTF_POP.LOG|NH3 optimisation log file]]

====Display Vibrations====
[[File:ABohill_nh3_display_vibrations.png|300px]]

====Questions====
* Using the 3N-6 rule you would expect 6 vibrational modes for NH<sub>3</sub>.
* Modes 2 and 3 are degenerate and modes 5 and 6 are degenerate.
* Modes 1, 2 and 3 are "bending" vibrations. Modes 4,5 and 6 are "stretching" vibrations.
* Mode 4 is highly symmetric.
* Mode 1 is known as the "umbrella" vibrational mode.
* You would expect to see 4 bands in an experimental spectrum of gaseous ammonia.

====Charge====
* The charge on the N atom is -1.125.
* The charge on the H atoms is 0.375
* You would expect the N to be negatively charged and the H atoms to be positively charged because N is more electronegative than H.

==N<sub>2</sub>==

Name: Nitrogen gas

Calculation Method:RB3LYP

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

Final Energy E(RB3LYP)= -109.52412868 a.u.

Point Group: D∞h

<pre> Item Value Threshold Converged?
Maximum Force 0.000001 0.000450 YES
RMS Force 0.000001 0.000300 YES
Maximum Displacement 0.000000 0.001800 YES
RMS Displacement 0.000000 0.001200 YES</pre>

<jmol><jmolApplet>
<title>Optimised model of N2</title><script>frame 1.10</script>
<color>black</color>
<size>200</size>
<uploadedFileContents>ABOHILL_N2_OPTF_POP.LOG</uploadedFileContents>
</jmolApplet></jmol>

[[Media:ABOHILL_N2_OPTF_POP.LOG|N2 optimisation log file]]

====Display Vibrations====
[[File:ABohill_n2_display_vibrations.png|300px]]

====Charge====
The charge on both N atoms is 0.000.

====Molecular Orbitals====

[[File:ABohill_n2_orbital_diagram.png|250px|Example of a molecular orbital in N<sub>2</sub>]]

==H<sub>2</sub>==

Name: Hydrogen Gas

Calculation Method:RB3LYP

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

Final Energy E(RB3LYP)= -1.17853936 a.u.

Point Group: D∞h

<pre> Item Value Threshold Converged?
Maximum Force 0.000000 0.000450 YES
RMS Force 0.000000 0.000300 YES
Maximum Displacement 0.000000 0.001800 YES
RMS Displacement 0.000001 0.001200 YES
</pre>

<jmol><jmolApplet>
<title>Optimised model of H2</title><script>frame 1.12</script>
<color>black</color>
<size>200</size>
<uploadedFileContents>ABOHILL_H2_OPTF_POP.LOG</uploadedFileContents>
</jmolApplet></jmol>

[[Media:ABOHILL_H2_OPTF_POP.LOG|H2 optimisation log file]]

====Display Vibrations====
[[File:ABohill_h2_display_vibrations.png|300px]]

====Charge====
The charge on both H atoms is 0.000.

==Reaction Energies==

* E(NH3)= -56.55776873 a.u.

* 2*E(NH3)= -113.11553746 a.u.

* E(N2)= -109.52412868 a.u.

* E(H2)= -1.17853936 a.u.

* 3*E(H2)= -3.53561808 a.u.

* ΔE=2*E(NH3)-[E(N2)+3*E(H2)]= -0.0557907 a.u.

* ΔE=2*E(NH3)-[E(N2)+3*E(H2)]= -146.48 kjmol<sup>-1</sup>

* <b>The NH<sub>3</sub> product is preferred over the reactants. The products are more stable. </b>

Rep:Mod:apb315

2016-03-11T12:09:34Z

Apb315:

== <b>Compound Analysis</b> ==

== NH<sub>3</sub> ==

Name: Ammonia

Calculation Method: RB3LYP

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

Final Energy E(RB3LYP)= -56.55776873 a.u.

Point Group: C3V

<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>Optimised model of NH3</title><script>frame 1.16</script>
<color>black</color>
<size>200</size>
<uploadedFileContents>ABOHILL_NH3_OPTF_POP.LOG</uploadedFileContents>
</jmolApplet></jmol>

[[Media:ABOHILL_NH3_OPTF_POP.LOG|NH3 optimisation log file]]

====Display Vibrations====
[[File:ABohill_nh3_display_vibrations.png|300px]]

====Questions====
* Using the 3N-6 rule you would expect 6 vibrational modes for NH<sub>3</sub>.
* Modes 2 and 3 are degenerate and modes 5 and 6 are degenerate.
* Modes 1, 2 and 3 are "bending" vibrations. Modes 4,5 and 6 are "stretching" vibrations.
* Mode 4 is highly symmetric.
* Mode 1 is known as the "umbrella" vibrational mode.
* You would expect to see 4 bands in an experimental spectrum of gaseous ammonia.

====Charge====
* The charge on the N atom is -1.125.
* The charge on the H atoms is 0.375
* You would expect the N to be negatively charged and the H atoms to be positively charged because N is more electronegative than H.

==N<sub>2</sub>==

Name: Nitrogen gas

Calculation Method:RB3LYP

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

Final Energy E(RB3LYP)= -109.52412868 a.u.

Point Group: D∞h

<pre> Item Value Threshold Converged?
Maximum Force 0.000001 0.000450 YES
RMS Force 0.000001 0.000300 YES
Maximum Displacement 0.000000 0.001800 YES
RMS Displacement 0.000000 0.001200 YES</pre>

<jmol><jmolApplet>
<title>Optimised model of N2</title><script>frame 1.10</script>
<color>black</color>
<size>200</size>
<uploadedFileContents>ABOHILL_N2_OPTF_POP.LOG</uploadedFileContents>
</jmolApplet></jmol>

[[Media:ABOHILL_N2_OPTF_POP.LOG|N2 optimisation log file]]

====Display Vibrations====
[[File:ABohill_n2_display_vibrations.png|300px]]

====Charge====
The charge on both N atoms is 0.000.

====Molecular Orbitals====

[[File:ABohill_n2_orbital_diagram.png|250px|Example of a molecular orbital]]

==H<sub>2</sub>==

Name: Hydrogen Gas

Calculation Method:RB3LYP

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

Final Energy E(RB3LYP)= -1.17853936 a.u.

Point Group: D∞h

<pre> Item Value Threshold Converged?
Maximum Force 0.000000 0.000450 YES
RMS Force 0.000000 0.000300 YES
Maximum Displacement 0.000000 0.001800 YES
RMS Displacement 0.000001 0.001200 YES
</pre>

<jmol><jmolApplet>
<title>Optimised model of H2</title><script>frame 1.12</script>
<color>black</color>
<size>200</size>
<uploadedFileContents>ABOHILL_H2_OPTF_POP.LOG</uploadedFileContents>
</jmolApplet></jmol>

[[Media:ABOHILL_H2_OPTF_POP.LOG|H2 optimisation log file]]

====Display Vibrations====
[[File:ABohill_h2_display_vibrations.png|300px]]

====Charge====
The charge on both H atoms is 0.000.

==Reaction Energies==

* E(NH3)= -56.55776873 a.u.

* 2*E(NH3)= -113.11553746 a.u.

* E(N2)= -109.52412868 a.u.

* E(H2)= -1.17853936 a.u.

* 3*E(H2)= -3.53561808 a.u.

* ΔE=2*E(NH3)-[E(N2)+3*E(H2)]= -0.0557907 a.u.

* ΔE=2*E(NH3)-[E(N2)+3*E(H2)]= -146.48 kjmol<sup>-1</sup>

* <b>The NH<sub>3</sub> product is preferred over the reactants. The products are more stable. </b>

File:ABohill n2 orbital diagram.png

2016-03-11T12:05:57Z

Apb315:

Rep:Mod:apb315

2016-03-11T11:55:25Z

Apb315:

== <b>Compound Analysis</b> ==

== NH<sub>3</sub> ==

Name: Ammonia

Calculation Method: RB3LYP

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

Final Energy E(RB3LYP)= -56.55776873 a.u.

Point Group: C3V

<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>Optimised model of NH3</title><script>frame 1.16</script>
<color>black</color>
<size>200</size>
<uploadedFileContents>ABOHILL_NH3_OPTF_POP.LOG</uploadedFileContents>
</jmolApplet></jmol>

[[Media:ABOHILL_NH3_OPTF_POP.LOG|NH3 optimisation log file]]

====Display Vibrations====
[[File:ABohill_nh3_display_vibrations.png|300px]]

====Questions====
* Using the 3N-6 rule you would expect 6 vibrational modes for NH<sub>3</sub>.
* Modes 2 and 3 are degenerate and modes 5 and 6 are degenerate.
* Modes 1, 2 and 3 are "bending" vibrations. Modes 4,5 and 6 are "stretching" vibrations.
* Mode 4 is highly symmetric.
* Mode 1 is known as the "umbrella" vibrational mode.
* You would expect to see 4 bands in an experimental spectrum of gaseous ammonia.

====Charge====
* The charge on the N atom is -1.125.
* The charge on the H atoms is 0.375
* You would expect the N to be negatively charged and the H atoms to be positively charged because N is more electronegative than H.

==N<sub>2</sub>==

Name: Nitrogen gas

Calculation Method:RB3LYP

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

Final Energy E(RB3LYP)= -109.52412868 a.u.

Point Group: D∞h

<pre> Item Value Threshold Converged?
Maximum Force 0.000001 0.000450 YES
RMS Force 0.000001 0.000300 YES
Maximum Displacement 0.000000 0.001800 YES
RMS Displacement 0.000000 0.001200 YES</pre>

<jmol><jmolApplet>
<title>Optimised model of N2</title><script>frame 1.10</script>
<color>black</color>
<size>200</size>
<uploadedFileContents>ABOHILL_N2_OPTF_POP.LOG</uploadedFileContents>
</jmolApplet></jmol>

[[Media:ABOHILL_N2_OPTF_POP.LOG|N2 optimisation log file]]

====Display Vibrations====
[[File:ABohill_n2_display_vibrations.png|300px]]

====Charge====
The charge on both N atoms is 0.000.

==H<sub>2</sub>==

Name: Hydrogen Gas

Calculation Method:RB3LYP

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

Final Energy E(RB3LYP)= -1.17853936 a.u.

Point Group: D∞h

<pre> Item Value Threshold Converged?
Maximum Force 0.000000 0.000450 YES
RMS Force 0.000000 0.000300 YES
Maximum Displacement 0.000000 0.001800 YES
RMS Displacement 0.000001 0.001200 YES
</pre>

<jmol><jmolApplet>
<title>Optimised model of H2</title><script>frame 1.12</script>
<color>black</color>
<size>200</size>
<uploadedFileContents>ABOHILL_H2_OPTF_POP.LOG</uploadedFileContents>
</jmolApplet></jmol>

[[Media:ABOHILL_H2_OPTF_POP.LOG|H2 optimisation log file]]

====Display Vibrations====
[[File:ABohill_h2_display_vibrations.png|300px]]

====Charge====
The charge on both H atoms is 0.000.

==Reaction Energies==

* E(NH3)= -56.55776873 a.u.

* 2*E(NH3)= -113.11553746 a.u.

* E(N2)= -109.52412868 a.u.

* E(H2)= -1.17853936 a.u.

* 3*E(H2)= -3.53561808 a.u.

* ΔE=2*E(NH3)-[E(N2)+3*E(H2)]= -0.0557907 a.u.

* ΔE=2*E(NH3)-[E(N2)+3*E(H2)]= -146.48 kjmol<sup>-1</sup>

* The NH<sub>3</sub> product is preferred over the reactants.

Rep:Mod:apb315

2016-03-11T11:41:30Z

Apb315:

== <b>Compound Analysis</b> ==

== NH<sub>3</sub> ==

Name: Ammonia

Calculation Method: RB3LYP

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

Final Energy E(RB3LYP)= -56.55776873 a.u.

Point Group: C3V

<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>Optimised model of NH3</title><script>frame 1.16</script>
<color>black</color>
<size>200</size>
<uploadedFileContents>ABOHILL_NH3_OPTF_POP.LOG</uploadedFileContents>
</jmolApplet></jmol>

[[Media:ABOHILL_NH3_OPTF_POP.LOG|NH3 optimisation log file]]

====Display Vibrations====
[[File:ABohill_nh3_display_vibrations.png|300px]]

====Questions====
* Using the 3N-6 rule you would expect 6 vibrational modes for NH<sub>3</sub>.
* Modes 2 and 3 are degenerate and modes 5 and 6 are degenerate.
* Modes 1, 2 and 3 are "bending" vibrations. Modes 4,5 and 6 are "stretching" vibrations.
* Mode 4 is highly symmetric.
* Mode 1 is known as the "umbrella" vibrational mode.
* You would expect to see 4 bands in an experimental spectrum of gaseous ammonia.

====Charge====
* The charge on the N atom is -1.125.
* The charge on the H atoms is 0.375
* You would expect the N to be negatively charged and the H atoms to be positively charged because N is more electronegative than H.

==N<sub>2</sub>==

Name: Nitrogen gas

Calculation Method:RB3LYP

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

Final Energy E(RB3LYP)= -109.52412868 a.u.

Point Group: D∞h

<pre> Item Value Threshold Converged?
Maximum Force 0.000001 0.000450 YES
RMS Force 0.000001 0.000300 YES
Maximum Displacement 0.000000 0.001800 YES
RMS Displacement 0.000000 0.001200 YES</pre>

<jmol><jmolApplet>
<title>Optimised model of N2</title><script>frame 1.10</script>
<color>black</color>
<size>200</size>
<uploadedFileContents>ABOHILL_N2_OPTF_POP.LOG</uploadedFileContents>
</jmolApplet></jmol>

[[Media:ABOHILL_N2_OPTF_POP.LOG|N2 optimisation log file]]

====Display Vibrations====
[[File:ABohill_n2_display_vibrations.png|300px]]

====Charge====
The charge on both N atoms is 0.000

==H<sub>2</sub>==

Name: Hydrogen Gas

Calculation Method:RB3LYP

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

Final Energy E(RB3LYP)= -1.17853936 a.u.

Point Group: D∞h

<pre> Item Value Threshold Converged?
Maximum Force 0.000000 0.000450 YES
RMS Force 0.000000 0.000300 YES
Maximum Displacement 0.000000 0.001800 YES
RMS Displacement 0.000001 0.001200 YES
</pre>

<jmol><jmolApplet>
<title>Optimised model of H2</title><script>frame 1.12</script>
<color>black</color>
<size>200</size>
<uploadedFileContents>ABOHILL_H2_OPTF_POP.LOG</uploadedFileContents>
</jmolApplet></jmol>

[[Media:ABOHILL_H2_OPTF_POP.LOG|H2 optimisation log file]]

====Display Vibrations====
[[File:ABohill_h2_display_vibrations.png|300px]]

====Charge====
The charge on both H atoms is 0.000

Rep:Mod:apb315

2016-03-11T11:40:32Z

Apb315:

== <b>Compound Analysis</b> ==

== NH<sub>3</sub> ==

Name: Ammonia

Calculation Method: RB3LYP

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

Final Energy E(RB3LYP)= -56.55776873 a.u.

Point Group: C3V

<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>Optimised model of NH3</title><script>frame 1.16</script>
<color>black</color>
<size>200</size>
<uploadedFileContents>ABOHILL_NH3_OPTF_POP.LOG</uploadedFileContents>
</jmolApplet></jmol>

[[Media:ABOHILL_NH3_OPTF_POP.LOG|NH3 optimisation log file]]

====Display Vibrations====
[[File:ABohill_nh3_display_vibrations.png|300px]]

====Questions====
* Using the 3N-6 rule you would expect 6 vibrational modes for NH<sub>3</sub>.
* Modes 2 and 3 are degenerate and modes 5 and 6 are degenerate.
* Modes 1, 2 and 3 are "bending" vibrations. Modes 4,5 and 6 are "stretching" vibrations.
* Mode 4 is highly symmetric.
* Mode 1 is known as the "umbrella" vibrational mode.
* You would expect to see 4 bands in an experimental spectrum of gaseous ammonia.

====Charge====
* The charge on the N atom is -1.125.
* The charge on the H atoms is 0.375
* You would expect the N to be negatively charged and the H atoms to be positively charged because N is more electronegative than H.

==N<sub>2</sub>==

Name: Nitrogen gas

Calculation Method:RB3LYP

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

Final Energy E(RB3LYP)= -109.52412868 a.u.

Point Group: D∞h

<pre> Item Value Threshold Converged?
Maximum Force 0.000001 0.000450 YES
RMS Force 0.000001 0.000300 YES
Maximum Displacement 0.000000 0.001800 YES
RMS Displacement 0.000000 0.001200 YES</pre>

<jmol><jmolApplet>
<title>Optimised model of N2</title><script>frame 1.10</script>
<color>black</color>
<size>200</size>
<uploadedFileContents>ABOHILL_N2_OPTF_POP.LOG</uploadedFileContents>
</jmolApplet></jmol>

[[Media:ABOHILL_N2_OPTF_POP.LOG|N2 optimisation log file]]

====Display Vibrations====
[[File:ABohill_n2_display_vibrations.png|300px]]

====Charge====
The charge on both N atoms is 0.000

==H<sub>2</sub>==

Name: Hydrogen Gas

Calculation Method:RB3LYP

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

Final Energy E(RB3LYP)= -1.17853936 a.u.

Point Group: D∞h

<pre> Item Value Threshold Converged?
Maximum Force 0.000000 0.000450 YES
RMS Force 0.000000 0.000300 YES
Maximum Displacement 0.000000 0.001800 YES
RMS Displacement 0.000001 0.001200 YES
</pre>

<jmol><jmolApplet>
<title>Optimised model of H2</title><script>frame 1.12</script>
<color>black</color>
<size>200</size>
<uploadedFileContents>ABOHILL_H2_OPTF_POP.LOG</uploadedFileContents>
</jmolApplet></jmol>

[[Media:ABOHILL_H2_OPTF_POP.LOG|H2 optimisation log file]]

====Display Vibrations====
[[File:ABohill_h2_display_vibrations.png|300px]]

Rep:Mod:apb315

2016-03-11T11:39:27Z

Apb315:

== <b>Compound Analysis</b> ==

== NH<sub>3</sub> ==

Name: Ammonia

Calculation Method: RB3LYP

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

Final Energy E(RB3LYP)= -56.55776873 a.u.

Point Group: C3V

<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>Optimised model of NH3</title><script>frame 1.16</script>
<color>black</color>
<size>200</size>
<uploadedFileContents>ABOHILL_NH3_OPTF_POP.LOG</uploadedFileContents>
</jmolApplet></jmol>

[[Media:ABOHILL_NH3_OPTF_POP.LOG|NH3 optimisation log file]]

===Display Vibrations===
[[File:ABohill_nh3_display_vibrations.png|300px]]

====Questions====
* Using the 3N-6 rule you would expect 6 vibrational modes for NH<sub>3</sub>.
* Modes 2 and 3 are degenerate and modes 5 and 6 are degenerate.
* Modes 1, 2 and 3 are "bending" vibrations. Modes 4,5 and 6 are "stretching" vibrations.
* Mode 4 is highly symmetric.
* Mode 1 is known as the "umbrella" vibrational mode.
* You would expect to see 4 bands in an experimental spectrum of gaseous ammonia.

====Charge====
* The charge on the N atom is -1.125.
* The charge on the H atoms is 0.375
* You would expect the N to be negatively charged and the H atoms to be positively charged because N is more electronegative than H.

==N<sub>2</sub>==

Name: Nitrogen gas

Calculation Method:RB3LYP

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

Final Energy E(RB3LYP)= -109.52412868 a.u.

Point Group: D∞h

<pre> Item Value Threshold Converged?
Maximum Force 0.000001 0.000450 YES
RMS Force 0.000001 0.000300 YES
Maximum Displacement 0.000000 0.001800 YES
RMS Displacement 0.000000 0.001200 YES</pre>

<jmol><jmolApplet>
<title>Optimised model of N2</title><script>frame 1.10</script>
<color>black</color>
<size>200</size>
<uploadedFileContents>ABOHILL_N2_OPTF_POP.LOG</uploadedFileContents>
</jmolApplet></jmol>

[[Media:ABOHILL_N2_OPTF_POP.LOG|N2 optimisation log file]]

===Display Vibrations===
[[File:ABohill_n2_display_vibrations.png|300px]]

====Charge====
The charge on both N atoms is 0.000

==H<sub>2</sub>==

Name: Hydrogen Gas

Calculation Method:RB3LYP

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

Final Energy E(RB3LYP)= -1.17853936 a.u.

Point Group: D∞h

<pre> Item Value Threshold Converged?
Maximum Force 0.000000 0.000450 YES
RMS Force 0.000000 0.000300 YES
Maximum Displacement 0.000000 0.001800 YES
RMS Displacement 0.000001 0.001200 YES
</pre>

<jmol><jmolApplet>
<title>Optimised model of H2</title><script>frame 1.12</script>
<color>black</color>
<size>200</size>
<uploadedFileContents>ABOHILL_H2_OPTF_POP.LOG</uploadedFileContents>
</jmolApplet></jmol>

[[Media:ABOHILL_H2_OPTF_POP.LOG|H2 optimisation log file]]

===Display Vibrations===
[[File:ABohill_h2_display_vibrations.png|300px]]

File:ABohill h2 display vibrations.png

2016-03-11T11:38:09Z

Apb315:

Rep:Mod:apb315

2016-03-11T11:36:10Z

Apb315:

== <b>Compound Analysis</b> ==

== NH<sub>3</sub> ==

Name: Ammonia

Calculation Method: RB3LYP

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

Final Energy E(RB3LYP)= -56.55776873 a.u.

Point Group: C3V

<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>Optimised model of NH3</title><script>frame 1.16</script>
<color>black</color>
<size>200</size>
<uploadedFileContents>ABOHILL_NH3_OPTF_POP.LOG</uploadedFileContents>
</jmolApplet></jmol>

[[Media:ABOHILL_NH3_OPTF_POP.LOG|NH3 optimisation log file]]

===Display Vibrations===
[[File:ABohill_nh3_display_vibrations.png|300px]]

====Questions====
* Using the 3N-6 rule you would expect 6 vibrational modes for NH<sub>3</sub>.
* Modes 2 and 3 are degenerate and modes 5 and 6 are degenerate.
* Modes 1, 2 and 3 are "bending" vibrations. Modes 4,5 and 6 are "stretching" vibrations.
* Mode 4 is highly symmetric.
* Mode 1 is known as the "umbrella" vibrational mode.
* You would expect to see 4 bands in an experimental spectrum of gaseous ammonia.

====Charge====
* The charge on the N atom is -1.125.
* The charge on the H atoms is 0.375
* You would expect the N to be negatively charged and the H atoms to be positively charged because N is more electronegative than H.

==N<sub>2</sub>==

Name: Nitrogen gas

Calculation Method:RB3LYP

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

Final Energy E(RB3LYP)= -109.52412868 a.u.

Point Group: D∞h

<pre> Item Value Threshold Converged?
Maximum Force 0.000001 0.000450 YES
RMS Force 0.000001 0.000300 YES
Maximum Displacement 0.000000 0.001800 YES
RMS Displacement 0.000000 0.001200 YES</pre>

<jmol><jmolApplet>
<title>Optimised model of N2</title><script>frame 1.10</script>
<color>black</color>
<size>200</size>
<uploadedFileContents>ABOHILL_N2_OPTF_POP.LOG</uploadedFileContents>
</jmolApplet></jmol>

[[Media:ABOHILL_N2_OPTF_POP.LOG|N2 optimisation log file]]

===Display Vibrations===
[[File:ABohill_n2_display_vibrations.png|300px]]

====Charge====
The charge on both N atoms is 0.000

==H<sub>2</sub>==

Name: Hydrogen Gas

Calculation Method:RB3LYP

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

Final Energy E(RB3LYP)= -1.17853936 a.u.

Point Group: D∞h

<pre> Item Value Threshold Converged?
Maximum Force 0.000000 0.000450 YES
RMS Force 0.000000 0.000300 YES
Maximum Displacement 0.000000 0.001800 YES
RMS Displacement 0.000001 0.001200 YES
</pre>

<jmol><jmolApplet>
<title>Optimised model of H2</title><script>frame 1.12</script>
<color>black</color>
<size>200</size>
<uploadedFileContents>ABOHILL_H2_OPTF_POP.LOG</uploadedFileContents>
</jmolApplet></jmol>

[[Media:ABOHILL_H2_OPTF_POP.LOG|H2 optimisation log file]]

Rep:Mod:apb315

2016-03-11T11:34:00Z

Apb315:

== <b>Compound Analysis</b> ==

== NH<sub>3</sub> ==

Name: Ammonia

Calculation Method: RB3LYP

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

Final Energy E(RB3LYP)= -56.55776873 a.u.

Point Group: C3V

<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>Optimised model of NH3</title><script>frame 1.16</script>
<color>black</color>
<size>200</size>
<uploadedFileContents>ABOHILL_NH3_OPTF_POP.LOG</uploadedFileContents>
</jmolApplet></jmol>

[[Media:ABOHILL_NH3_OPTF_POP.LOG|NH3 optimisation log file]]

===Display Vibrations===
[[File:ABohill_nh3_display_vibrations.png|300px]]

====Questions====
* Using the 3N-6 rule you would expect 6 vibrational modes for NH<sub>3</sub>.
* Modes 2 and 3 are degenerate and modes 5 and 6 are degenerate.
* Modes 1, 2 and 3 are "bending" vibrations. Modes 4,5 and 6 are "stretching" vibrations.
* Mode 4 is highly symmetric.
* Mode 1 is known as the "umbrella" vibrational mode.
* You would expect to see 4 bands in an experimental spectrum of gaseous ammonia.

====Charge====
* The charge on the N atom is -1.125.
* The charge on the H atoms is 0.375
* You would expect the N to be negatively charged and the H atoms to be positively charged because N is more electronegative than H.

==N<sub>2</sub>==

Name: Nitrogen gas

Calculation Method:RB3LYP

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

Final Energy E(RB3LYP)= -109.52412868 a.u.

Point Group: D∞h

<pre> Item Value Threshold Converged?
Maximum Force 0.000001 0.000450 YES
RMS Force 0.000001 0.000300 YES
Maximum Displacement 0.000000 0.001800 YES
RMS Displacement 0.000000 0.001200 YES</pre>

<jmol><jmolApplet>
<title>Optimised model of N2</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>ABOHILL_N2_OPTF_POP.LOG</uploadedFileContents>
</jmolApplet></jmol>

[[Media:ABOHILL_N2_OPTF_POP.LOG|N2 optimisation log file]]

===Display Vibrations===
[[File:ABohill_n2_display_vibrations.png|300px]]

====Charge====
The charge on both N atoms is 0.000

==H<sub>2</sub>==

Name: Hydrogen Gas

Calculation Method:RB3LYP

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

Final Energy E(RB3LYP)= -1.17853936 a.u.

Point Group: D∞h

<pre> Item Value Threshold Converged?
Maximum Force 0.000000 0.000450 YES
RMS Force 0.000000 0.000300 YES
Maximum Displacement 0.000000 0.001800 YES
RMS Displacement 0.000001 0.001200 YES
</pre>

<jmol><jmolApplet>
<title>Optimised model of H2</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>ABOHILL_h2_OPTF_POP.LOG</uploadedFileContents>
</jmolApplet></jmol>

[[Media:ABOHILL_H2_OPTF_POP.LOG|H2 optimisation log file]]

File:ABOHILL H2 OPTF POP.LOG

2016-03-11T11:33:18Z

Apb315: H2 optimisation log file

H2 optimisation log file

Rep:Mod:apb315

2016-03-11T11:29:41Z

Apb315: /* N2 */

Rep:Mod:apb315

2016-03-11T11:26:02Z

Apb315:

File:ABohill n2 display vibrations.png

2016-03-11T11:21:42Z

Apb315:

File:ABOHILL N2 OPTF POP.LOG

2016-03-11T11:12:54Z

Apb315: Optimised model of N2

Optimised model of N2

Rep:Mod:apb315

2016-03-11T11:11:56Z

Apb315:

Rep:Mod:apb315

2016-03-11T10:55:38Z

Apb315:

Rep:Mod:apb315

2016-03-11T10:50:41Z

Apb315: /* NH3 */

Rep:Mod:apb315

2016-03-07T16:51:59Z

Apb315: /* Questions */

Rep:Mod:apb315

2016-03-07T16:33:06Z

Apb315:

Rep:Mod:apb315

2016-03-07T16:31:07Z

Apb315: /* Display Vibrations */

Rep:Mod:apb315

2016-03-07T16:29:52Z

Apb315:

Rep:Mod:apb315

2016-03-07T16:28:14Z

Apb315:

File:ABohill nh3 display vibrations.png

2016-03-07T16:24:57Z

Apb315:

Rep:Mod:apb315

2016-03-07T16:12:05Z

Apb315: /* Compound Analysis */

Rep:Mod:apb315

2016-03-07T16:10:03Z

Apb315:

Rep:Mod:apb315

2016-03-07T15:59:12Z

Apb315:

Rep:Mod:apb315

2016-03-07T15:52:43Z

Apb315: /* Compound Analysis */

Rep:Mod:apb315

2016-03-07T15:52:17Z

Apb315: /* Compound Analysis */

Rep:Mod:apb315

2016-03-07T15:51:35Z

Apb315: /* Compound Analysis */

Rep:Mod:apb315

2016-03-07T15:49:56Z

Apb315:

File:ABOHILL NH3 OPTF POP.LOG

2016-03-07T15:46:56Z

Apb315: Log file of the optimisation of an NH3 molecule

Log file of the optimisation of an NH3 molecule

Rep:Mod:apb315

2016-03-07T15:43:14Z

Apb315: /* Compound Analysis */

Rep:Mod:apb315

2016-03-07T15:39:42Z

Apb315: /* NH3 */

== <b>Compound Analysis</b> ==

=== NH<sub>3</sub> ===

Name: Ammonia

Calculation Method: RB3LYP

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

Final Energy E(RB3LYP)= -56.55776873 a.u.

Point Group: C3V

<pre> Item Value Threshold Converged?
Maximum Force 0.000004 0.000450 YES
RMS Force 0.000004 0.000300 YES
Maximum Displacement 0.000072 0.001800 YES
RMS Displacement 0.000035 0.001200 YES
Predicted change in Energy=-5.986280D-10
Optimization completed.
-- Stationary point found.
----------------------------
! Optimized Parameters !
! (Angstroms and Degrees) !
-------------------------- --------------------------
! Name Definition Value Derivative Info. !
--------------------------------------------------------------------------------
! R1 R(1,2) 1.018 -DE/DX = 0.0 !
! R2 R(1,3) 1.018 -DE/DX = 0.0 !
! R3 R(1,4) 1.018 -DE/DX = 0.0 !
! A1 A(2,1,3) 105.7412 -DE/DX = 0.0 !
! A2 A(2,1,4) 105.7412 -DE/DX = 0.0 !
! A3 A(3,1,4) 105.7412 -DE/DX = 0.0 !
! D1 D(2,1,4,3) -111.8571 -DE/DX = 0.0 !
--------------------------------------------------------------------------------
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad</pre>

Rep:Mod:apb315

2016-03-07T15:35:04Z

Apb315: /* NH3 */

== <b>Compound Analysis</b> ==

=== NH<sub>3</sub> ===

Name: Ammonia

Calculation Method: RB3LYP

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

Final Energy E(RB3LYP)= -56.55776873 a.u.

Point Group: C3V

Rep:Mod:apb315

2016-03-07T15:34:35Z

Apb315: /* NH3 */

== <b>Compound Analysis</b> ==

=== NH<sub>3</sub> ===

Name: Ammonia
Calculation Method: RB3LYP
Basis Set: 6-31G(d,p)
Final Energy E(RB3LYP)= -56.55776873 a.u.
Point Group: C3V

Rep:Mod:apb315

2016-03-07T15:31:25Z

Apb315: /* Subtitle */

== <b>Compound Analysis</b> ==

=== NH<sub>3</sub> ===