User:Zl8918

2019-02-28T21:04:31Z

Zl8918: /* NH3 molecule */

===NH3 molecule===

====summary====

N-H bond distance = 1.02Å

H-N-H bond angle = 106°

Calculation Type: FREQ

Calculation Method: RB3LYP

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

Charge: 0

Spin: Singlet

E(RB3LYP): -56.55776873

RMS Gradient Norm: 0.00000323

Imaginary Freq: 0

Dipole Moment: 1.8465

Point Group: C3V

<jmol><jmolApplet>
<script>frame x.y</script>
<title>NH3</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>NH3 OPTIMISATION F ZL8918.LOG</uploadedFileContents>
</jmolApplet></jmol>

====Optimised NH3 output====
<pre>
Item Value Threshold Converged?
Maximum Force 0.000006 0.000450 YES
RMS Force 0.000004 0.000300 YES
Maximum Displacement 0.000014 0.001800 YES
RMS Displacement 0.000009 0.001200 YES
</pre>

[[Media:NH3 OPTIMISATION F ZL8918.LOG| here]]

====vibrations====

[[File:NH3_optimisation_zl8918.png]]

{| class="wikitable" border="1"
|+
|-
|wavenumber cm-1 || 1089 || 1649 || 1649 || 3461 || 3590 || 3590
|-
| symmetry
|A1
|E
|E
|A1
|E
|E
|-
|intensity (arbitrary units)
|145
|14
|14
|1
|0
|0
|}

====Questions====

how many modes do you expect from the 3N-6 rule?

6

which modes are degenerate (ie have the same energy)?

2&3 5&6

which modes are "bending" vibrations and which are "bond stretch" vibrations?

bending vibrations: 1&2&3
bond stretch: 4&5&6

which mode is highly symmetric?
1&4

one mode is known as the "umbrella" mode, which one is this?

1

how many bands would you expect to see in an experimental spectrum of gaseous ammonia?

4

the charge on the N-atom is -1.125 and H-atom is 0.375

Nitrogen carry negatove charge since it is more electronegativity.

https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=MORBDZ&DatabaseToSearch=Published
MORBDZ
N-N bond distance= 1.1001Å

===N2 molecule===

==Physical properties==

N-N bond distance = 1.11Å

N-N bond angle = 180°

Calculation Type: FREQ

Calculation Method:RB3LYP

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

Charge: 0

Spin: Singlet

E(RB3LYP): -109.52412868a.u.

RMS Gradient Norm: 0.00000060a.u.

Dipole Moment: 0.0000 Debye

Point Group: D*H

<jmol><jmolApplet>
<script>frame x.y</script>
<title>N2</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>N2 OPTIMISATION ZL8918.LOG</uploadedFileContents>
</jmolApplet></jmol>

<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>

[[Media:N2 OPTIMISATION ZL8918.LOG| here]]

[[File:N2_optimisation_zl8918.png]]

{| class="wikitable" border="1"
|+ Animating the vibrations
|-
|wavenumber cm-1 || 2457 ||
|-
| symmetry
| SGG
|-
| intensity (arbitrary units)
|0
|}

===H2 molecule===
H-H bond distance = 0.74Å

H-H bond angle = 180°

Calculation Type: FREQ

Calculation Method: RB3LYP

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

Charge: 0

Spin: Singlet

E(RB3LYP): -1.17853936a.u.

RMS Gradient Norm: 0.00000017a.u.

Imaginary Freq: 0

Dipole Momentl: 0.0000Debye

Point Group: D*H

<jmol><jmolApplet>
<script>frame x.y</script>
<title>H2</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>H2 OPTIMISATION ZL8918.LOG</uploadedFileContents>
</jmolApplet></jmol>

<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>

[[Media:H2 OPTIMISATION ZL8918.LOG| here]]

[[File:H2_optimisation_zl8918.png]]

{| class="wikitable" border="1"
|+ The table's caption
|-
|wavenumber cm-1 || 1089 || Cell 3 || Cell 3 || Cell 3 || Cell 3 || Cell 3
|-
|Cell symmetry
|1649
|Cell C
|Cell c
|Cell C
|Cell C
|Cell C
|-
|Cell intensity (arbitrary units)
|Cell e
|Cell f
|Cell f
|Cell f
|Cell f
|Cell f
|}

User:Zl8918

2019-02-28T21:03:58Z

Zl8918: /* vibrations */

===NH3 molecule===

====summary====

N-H bond distance = 1.02Å

H-N-H bond angle = 106°

Calculation Type: FREQ

Calculation Method: RB3LYP

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

Charge: 0

Spin: Singlet

E(RB3LYP): -56.55776873

RMS Gradient Norm: 0.00000323

Imaginary Freq: 0

Dipole Moment: 1.8465

Point Group: C3V

<jmol><jmolApplet>
<script>frame x.y</script>
<title>NH3</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>NH3 OPTIMISATION F ZL8918.LOG</uploadedFileContents>
</jmolApplet></jmol>

====Optimised NH3 output====
<pre>
Item Value Threshold Converged?
Maximum Force 0.000006 0.000450 YES
RMS Force 0.000004 0.000300 YES
Maximum Displacement 0.000014 0.001800 YES
RMS Displacement 0.000009 0.001200 YES
</pre>

[[Media:NH3 OPTIMISATION F ZL8918.LOG| here]]

====vibrations====

[[File:NH3_optimisation_zl8918.png]]

{| class="wikitable" border="1"
|+
|-
|wavenumber cm-1 || 1089 || 1649 || 1649 || 3461 || 3590 || 3590
|-
| symmetry
|A1
|E
|E
|A1
|E
|E
|-
|intensity (arbitrary units)
|145
|14
|14
|1
|0
|0
|}

how many modes do you expect from the 3N-6 rule?

6

which modes are degenerate (ie have the same energy)?

2&3 5&6

which modes are "bending" vibrations and which are "bond stretch" vibrations?

bending vibrations: 1&2&3
bond stretch: 4&5&6

which mode is highly symmetric?
1&4

one mode is known as the "umbrella" mode, which one is this?

1

how many bands would you expect to see in an experimental spectrum of gaseous ammonia?

4

the charge on the N-atom is -1.125 and H-atom is 0.375

Nitrogen carry negatove charge since it is more electronegativity.

https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=MORBDZ&DatabaseToSearch=Published
MORBDZ
N-N bond distance= 1.1001Å

===N2 molecule===

==Physical properties==

N-N bond distance = 1.11Å

N-N bond angle = 180°

Calculation Type: FREQ

Calculation Method:RB3LYP

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

Charge: 0

Spin: Singlet

E(RB3LYP): -109.52412868a.u.

RMS Gradient Norm: 0.00000060a.u.

Dipole Moment: 0.0000 Debye

Point Group: D*H

<jmol><jmolApplet>
<script>frame x.y</script>
<title>N2</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>N2 OPTIMISATION ZL8918.LOG</uploadedFileContents>
</jmolApplet></jmol>

<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>

[[Media:N2 OPTIMISATION ZL8918.LOG| here]]

[[File:N2_optimisation_zl8918.png]]

{| class="wikitable" border="1"
|+ Animating the vibrations
|-
|wavenumber cm-1 || 2457 ||
|-
| symmetry
| SGG
|-
| intensity (arbitrary units)
|0
|}

===H2 molecule===
H-H bond distance = 0.74Å

H-H bond angle = 180°

Calculation Type: FREQ

Calculation Method: RB3LYP

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

Charge: 0

Spin: Singlet

E(RB3LYP): -1.17853936a.u.

RMS Gradient Norm: 0.00000017a.u.

Imaginary Freq: 0

Dipole Momentl: 0.0000Debye

Point Group: D*H

<jmol><jmolApplet>
<script>frame x.y</script>
<title>H2</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>H2 OPTIMISATION ZL8918.LOG</uploadedFileContents>
</jmolApplet></jmol>

<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>

[[Media:H2 OPTIMISATION ZL8918.LOG| here]]

[[File:H2_optimisation_zl8918.png]]

{| class="wikitable" border="1"
|+ The table's caption
|-
|wavenumber cm-1 || 1089 || Cell 3 || Cell 3 || Cell 3 || Cell 3 || Cell 3
|-
|Cell symmetry
|1649
|Cell C
|Cell c
|Cell C
|Cell C
|Cell C
|-
|Cell intensity (arbitrary units)
|Cell e
|Cell f
|Cell f
|Cell f
|Cell f
|Cell f
|}