== BH3 ==

=== Summary ===
Method and Basis Set: RB3LYP/6-31G(d,p)

[[File:Ds3817 bh3 freq summary.PNG|Summary Table of optimised BH3|]]

=== Optimisation ===
<pre>Item Value Threshold Converged?
Maximum Force 0.000018 0.000450 YES
RMS Force 0.000009 0.000300 YES
Maximum Displacement 0.000070 0.001800 YES
RMS Displacement 0.000035 0.001200 YES</pre>
[[Media:DS3817 BH3 FREQ.LOG|DS3817 BH3 FREQ]]

=== Frequency Analysis ===
<pre>Low frequencies --- -10.3498 -3.4492 -1.2454 -0.0055 0.4779 3.2165
Low frequencies --- 1162.9519 1213.1527 1213.1554 </pre>
=== 3D image of optimised BH3 ===
<jmol><jmolApplet>
<title>Optimised BH3</title>
<color>black</color>
<size>500</size>
<script>frame 1.2</script>
<uploadedFileContents>DS3817_BH3_FREQ.LOG</uploadedFileContents>
</jmolApplet></jmol>

=== Vibrational Spectrum of optimised BH3 ===
{| class="wikitable"
!Mode
!Frequency (cm-1)
!Infrared (Intensity)
!Symmetry
!IR Activity
!Vibration Type
|-
|1
|1163
|93
|A2"
|Yes
|Out of plant wagging
|-
|2
|1213
|14
|E'
|Slight
|In plane scissoring
|-
|3
|1213
|14
|E'
|Slight
|In plane rocking
|-
|4
|2582
|0
|A1
|No
|Symmetric stretching
|-
|5
|2716
|126
|E'
|Yes
|Asymmetric stretching
|-
|6
|2716
|126
|E'
|Yes
|Asymmetric stretching
|}[[File:Ds3817 bh3 freq ir.PNG|none|600x600px|thumb|IR Spectrum of optimised BH3|link=http://127.0.0.1/wiki/File:Ds3817_bh3_freq_ir.PNG]]
For a vibration to show up on an IR spectrum, it must induce a change in dipole moment. There are 6 vibrational modes in total, but one does not result in the change in dipole moment. There are also two degenerate pairs of vibrations (1213 and 2716), hence resulting in only 3 IR peaks.

=== MO diagram for BH3 ===
[[File:Ds3817 mo bh3.png|none|]]

== NH3 ==
=== Summary ===
Method and Basis Set: RB3LYP/6-31G(d,p)

[[File:Ds3817 ni3 freq summary V2.PNG|Summary Table of optimised NH3|]]

=== Optimisation ===
<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:DS3817 NH3 OPT+FREQ V2.LOG|DS3817 NH3 OPT+FREQ V2]]

=== Frequency Analysis ===
<pre> Low frequencies --- -0.0128 -0.0008 0.0009 7.1033 8.1047 8.1050
Low frequencies --- 1089.3834 1693.9368 1693.9368</pre>

=== 3D image of optimised NH3 ===
<jmol><jmolApplet>
<title>Optimised NH3</title>
<color>black</color>
<size>500</size>
<script>frame 1.12</script>
<uploadedFileContents>DS3817 NH3 OPT+FREQ V2.LOG</uploadedFileContents>
</jmolApplet></jmol>

== BH3NH3 ==
=== Summary ===
Method and Basis Set: RB3LYP/6-31G(d,p)

[[File:Ds3817 nh3 freq summary.PNG|Summary Table of optimised BH3|]]

=== Optimisation ===
<pre> Item Value Threshold Converged?
Maximum Force 0.000121 0.000450 YES
RMS Force 0.000057 0.000300 YES
Maximum Displacement 0.000564 0.001800 YES
RMS Displacement 0.000316 0.001200 YES</pre>
[[Media:DS3817 BH3NH3 OPT+FREQ.LOG|DS3817 BH3NH3 OPT+FREQ]]

=== Frequency Analysis ===
<pre>Low frequencies --- -0.0252 -0.0030 0.0009 17.0275 17.0301 36.9251
Low frequencies --- 265.7528 632.2151 639.3365</pre>
=== 3D image of optimised BH3NH3 ===
<jmol><jmolApplet>
<title>Optimised BH3NH3</title>
<color>black</color>
<size>500</size>
<script>frame 1.18</script>
<uploadedFileContents>DS3817 BH3NH3 OPT+FREQ.LOG</uploadedFileContents>
</jmolApplet></jmol>

== Association Energies ==
Method and Basis Set: RB3LYP/6-31G(d,p):
* E(BH3) = -26.61532363 a.u.
* E(NH3) = -56.55776873 a.u.
* E(NH3BH3) = -83.22468892 a.u.
* ΔE = E(NH3BH3)-[E(NH3)+E(BH3)] = (-83.22468892) - (-56.55776873 + (-26.61532363)) = -0.051597 a.u. = -135.47 kJmol-1
* The average C-C Bond strength is 348 kJmol-1<ref><nowiki>https://chem.libretexts.org/Bookshelves/General_Chemistry/Map%3A_Chemistry_-_The_Central_Science_(Brown_et_al.)/08._Basic_Concepts_of_Chemical_Bonding/8.8%3A_Strength_of_Covalent_Bonds</nowiki></ref> This is suggests that the N-B bond is quite weak when compared to a typical C-C bond.

== NI3 ==
=== Summary ===
Method and Basis Set: RB3LYP/6-31G(d,p)

[[File:Ds3817 ni3 freq summary.PNG|Summary Table of optimised NI3|]]

=== Optimisation ===
Optimised N-I bond length is 2.18362 Å<pre> Item Value Threshold Converged?
Maximum Force 0.000068 0.000450 YES
RMS Force 0.000044 0.000300 YES
Maximum Displacement 0.000488 0.001800 YES
RMS Displacement 0.000364 0.001200 YES</pre>
[[Media:DS3817 NI3 OPT+FREQ CHANGED.LOG|DS3817 NI3 OPT+FREQ CHANGED]]

=== Frequency Analysis ===
<pre> Low frequencies --- -12.7378 -12.7317 -6.2903 -0.0040 0.0188 0.0633
Low frequencies --- 101.0325 101.0333 147.4123</pre>
=== 3D image of optimised NI3 ===
<jmol><jmolApplet>
<title>Optimised NI3</title>
<color>black</color>
<size>500</size>
<script>frame 1.14</script>
<uploadedFileContents>DS3817 NI3 OPT+FREQ CHANGED.LOG</uploadedFileContents>
</jmolApplet></jmol>

== (NMe4)+ ==
=== Summary ===
Method and Basis Set: RB3LYP/6-31G(d,p)

[[File:Ds3817 nme4+ freq summary.PNG|Summary Table of optimised (NMe4)+|]]

=== Optimisation ===
Optimised N-C bond length is 1.50956 Å

Optimised C-H bond length is 1.09019 Å<pre> Item Value Threshold Converged?
Maximum Force 0.000067 0.000450 YES
RMS Force 0.000017 0.000300 YES
Maximum Displacement 0.000251 0.001800 YES
RMS Displacement 0.000081 0.001200 YES</pre>
[[Media:DS3817 -N(CH3)4-+ OPT+FREQ 2.LOG|DS3817 NMe4+ FREQ]]

=== Frequency Analysis ===
<pre> Low frequencies --- -0.0014 -0.0011 -0.0008 22.7149 22.7149 22.7149
Low frequencies --- 189.1568 292.9977 292.9977</pre>
=== 3D image of optimised (NMe4)+ ===
<jmol><jmolApplet>
<title>Optimised NMe4+</title>
<color>black</color>
<size>500</size>
<script>frame 1.12</script>
<uploadedFileContents>DS3817 -N(CH3)4-+ OPT+FREQ 2.LOG</uploadedFileContents>
</jmolApplet></jmol>
== (PMe4)+ ==
=== Summary ===
Method and Basis Set: RB3LYP/6-31G(d,p)

[[File:Ds3817 pme4+ freq summary.PNG|Summary Table of optimised (PMe4)+|]]

=== Optimisation ===
Optimised P-C bond length is 1.81667 Å

Optimised C-H bond length is 1.09333 Å<pre> Item Value Threshold Converged?
Maximum Force 0.000128 0.000450 YES
RMS Force 0.000032 0.000300 YES
Maximum Displacement 0.000732 0.001800 YES
RMS Displacement 0.000306 0.001200 YES</pre>
[[Media:DS3817 -P(CH3)4-+ OPT+FREQ.LOG|DS3817 PMe4+ FREQ]]

=== Frequency Analysis ===
<pre> Low frequencies --- 0.0025 0.0026 0.0030 26.3168 26.3168 26.3169
Low frequencies --- 160.9765 195.4756 195.4756</pre>

=== 3D image of optimised (NMe4)+ ===
<jmol><jmolApplet>
<title>Optimised PMe4+</title>
<color>black</color>
<size>500</size>
<script>frame 1.16</script>
<uploadedFileContents>DS3817 -P(CH3)4-+ OPT+FREQ.LOG</uploadedFileContents>
</jmolApplet></jmol>

== Comparing charge distribution between (NMe4)+ and (PMe4)+ ==
{| class="wikitable"
|
|Diagram displaying charge distribution (with same colour range)
|Charge of central heteroatom
|Charge on carbon
|Charge on hydrogen
|-
|(NMe4)+
|[[File:Ds3817 nme4+ freq charge distribution.png|none|thumb]]
|<nowiki>-0.295</nowiki>
|<nowiki>-0.483</nowiki>
|0.269
|-
|(PMe4)+
|[[File:Ds3817 pme4+ freq charge distribution.png|none|thumb]]
|1.667
|<nowiki>-1.060</nowiki>
|0.298
|}
In the case of N(Me)4+, the central nitrogen atom does not carry the positive charge as we expected. Instead, the positive charge is carried by the hydrogens attached to the carbon, with the carbon carbon carrying the most negative charge. The nitrogen is surrounded by four methyl groups in a tetrahedral geometry and despite nitrogen being more electronegative than carbon, the majority of the negative charge is still carried by the carbon due to the donation (dative bonding) of the nitrogen lone pair to a methyl group in forming the tetramethylammonium cation.

In the case of P(Me)4+, the central phosphorus atom is the most positive, followed by the hydrogen, then the carbon. This follows the electronegativity scale where carbon is the most electronegative out of the three atoms, followed by hydrogen, then phosphorus.
== Molecular Orbitals of (NMe4)+ and (PMe4)+ ==
{| class="wikitable"
!MO
!Energy (a.u.)
!JSmol
!MO Image
!LCAO MO Diagram
|-
|7
|<nowiki>-0.92552</nowiki>
|<jmol><jmolApplet>
<title>MO7</title>
<color>black</color>
<size>250</size>
<script>isosurface sign color salmon yellow "images/1/19/Ds3817_-N%28CH3%294-%2B_opt%2Bfreq_2_mo7.cub" translucent;</script>
<uploadedFileContents>By1517N(CH3)4+.chk</uploadedFileContents>
</jmolApplet></jmol>
|[[File:Ds3817 nme4 mo7.PNG|none|thumb|725x230px]]
|[[File:Ds3817 nme4 mo7 orbital.png|none|thumb]]
|-
|14
|<nowiki>-0.62246</nowiki>
|<jmol><jmolApplet>
<title>MO14</title>
<color>black</color>
<size>250</size>
<script>isosurface sign color salmon yellow "images/b/ba/Ds3817_-N%28CH3%294-%2B_opt%2Bfreq_2_mo14.cub" translucent;</script>
<uploadedFileContents>By1517N(CH3)4+.chk</uploadedFileContents>
</jmolApplet></jmol>
|[[File:Ds3817 nme4 mo14.PNG|none|thumb|725x230px]]
|[[File:Ds3817 nme4 mo14 orbital.png|none|thumb]]
|-
|16
|<nowiki>-0.58035</nowiki>
|<jmol><jmolApplet>
<title>MO16</title>
<color>black</color>
<size>250</size>
<script>isosurface sign color salmon yellow "images/6/6f/Ds3817_-N%28CH3%294-%2B_opt%2Bfreq_2_mo16.cub" translucent;</script>
<uploadedFileContents>By1517N(CH3)4+.chk</uploadedFileContents>
</jmolApplet></jmol>
|[[File:Ds3817 nme4 mo16.PNG|none|thumb|725x230px]]
|[[File:Ds3817 nme4 mo16 orbital.png|none|thumb]]
|}

2019-05-23T14:37:58Z

Ds3817:

2019-05-23T14:21:30Z

Ds3817: Ds3817 uploaded a new version of File:Ds3817 nme4 mo16.PNG

File:Ds3817 nme4 mo14.PNG

2019-05-23T14:21:22Z

Ds3817: Ds3817 uploaded a new version of File:Ds3817 nme4 mo14.PNG

Ds3817: /* MO diagram for BHMsub>3 */

== BH3 ==

=== Summary ===
[[File:Ds3817 bh3 freq summary.PNG|none|thumb|Summary Table of optimised BH3|link=http://127.0.0.1/wiki/File:Ds3817_bh3_freq_summary.PNG]]
=== Optimisation ===
<pre>Item Value Threshold Converged?
Maximum Force 0.000018 0.000450 YES
RMS Force 0.000009 0.000300 YES
Maximum Displacement 0.000070 0.001800 YES
RMS Displacement 0.000035 0.001200 YES</pre>
[[Media:DS3817 NH3 OPT+FREQ V2.LOG|DS3817 BH3 FREQ]]

=== Frequency Analysis ===
<pre>Low frequencies --- -10.3498 -3.4492 -1.2454 -0.0055 0.4779 3.2165
Low frequencies --- 1162.9519 1213.1527 1213.1554 </pre>
=== 3D image of optimised BH3 ===
<jmol><jmolApplet>
<title>Optimized BH3</title>
<color>black</color>
<size>500</size>
<script>frame 1.2</script>
<uploadedFileContents>DS3817_BH3_FREQ.LOG</uploadedFileContents>
</jmolApplet></jmol>

=== Vibrational Spectrum of optimised BH3 ===
{| class="wikitable"
!Mode
!Frequency (cm-1)
!Infrared (Intensity)
!Symmetry
!IR Activity
!Vibration Type
|-
|1
|1163
|93
|A2"
|Yes
|Out of plant wagging
|-
|2
|1213
|14
|E'
|Slight
|In plane scissoring
|-
|3
|1213
|14
|E'
|Slight
|In plane rocking
|-
|4
|2582
|0
|A1[http://127.0.0.1/wiki/' ']
|No
|Symmetric stretching
|-
|5
|2716
|126
|E'
|Yes
|Asymmetric stretching
|-
|6
|2716
|126
|E'
|Yes
|Asymmetric stretching
|}[[File:Ds3817 bh3 freq ir.PNG|none|600x600px|thumb|IR Spectrum of optimised BH3|link=http://127.0.0.1/wiki/File:Ds3817_bh3_freq_ir.PNG]]
For a vibration to show up on an IR spectrum, it must induce a change in dipole moment. There are 6 vibrational modes in total, but one does not result in the change in dipole moment. There are also two degenerate pairs of vibrations (1213 and 2716), hence resulting in only 3 IR peaks.
=== MO diagram for BHM3 ===
[[File:Ds3817 mo bh3.png|none|]]

== NH3 ==
=== Summary ===
[[File:Ds3817 nh3 freq summary.PNG|none|thumb|Summary Table of optimised BH3|link=http://127.0.0.1/wiki/File:Ds3817_nh3_freq_summary.PNG]]
=== Optimisation ===
<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:DS3817 NH3 OPT+FREQ.LOG|DS3817 NH3 OPT+FREQ V2.LOG]]

=== Frequency Analysis ===
<pre> Low frequencies --- -0.0129 -0.0020 -0.0008 7.1032 8.1046 8.1049
Low frequencies --- 1089.3834 1693.9368 1693.9368</pre>
=== 3D image of optimised NH3 ===
<jmol><jmolApplet>
<title>Optimized NH3</title>
<color>black</color>
<size>500</size>
<script>frame 1.12</script>
<uploadedFileContents>DS3817 NH3 OPT+FREQ V2.LOG</uploadedFileContents>
</jmolApplet></jmol>

== BH3NH3 ==
=== Summary ===
[[File:Ds3817 nh3 freq summary.PNG|none|thumb|Summary Table of optimised BH3|link=http://127.0.0.1/wiki/File:Ds3817_nh3_freq_summary.PNG]]
=== Optimisation ===
<pre> Item Value Threshold Converged?
Maximum Force 0.000121 0.000450 YES
RMS Force 0.000057 0.000300 YES
Maximum Displacement 0.000564 0.001800 YES
RMS Displacement 0.000316 0.001200 YES</pre>
[[Media:DS3817 BH3NH3 OPT+FREQ.LOG|DS3817 BH3NH3 OPT+FREQ]]

=== Frequency Analysis ===
<pre>Low frequencies --- -0.0252 -0.0030 0.0009 17.0275 17.0301 36.9251
Low frequencies --- 265.7528 632.2151 639.3365</pre>
=== 3D image of optimised BH3NH3 ===
<jmol><jmolApplet>
<title>Optimized BH3NH3</title>
<color>black</color>
<size>500</size>
<script>frame 1.18</script>
<uploadedFileContents>DS3817 BH3NH3 OPT+FREQ.LOG</uploadedFileContents>
</jmolApplet></jmol>

== Association Energies ==
Method and Basis Set: B3LYP/6-31G(d,p):
* E(BH3) = -26.61532363 a.u.
* E(NH3) = -56.55776873 a.u.
* E(NH3BH3) = -83.22468892 a.u.
* ΔE = E(NH3BH3)-[E(NH3)+E(BH3)] = (-83.22468892) - (-56.55776873 + (-26.61532363)) = -0.051597 a.u. = -135.47 kJmol-1
* The average C-C Bond strength is 348 kJmol-1<ref><nowiki>https://chem.libretexts.org/Bookshelves/General_Chemistry/Map%3A_Chemistry_-_The_Central_Science_(Brown_et_al.)/08._Basic_Concepts_of_Chemical_Bonding/8.8%3A_Strength_of_Covalent_Bonds</nowiki></ref> This is suggests that the N-B bond is quite weak when compared to a typical C-C bond.

== NI3 ==
=== Summary ===
[[File:Ds3817 ni3 freq summary.PNG|none|thumb|Summary Table of optimised BI3|link=http://127.0.0.1/wiki/File:Ds3817_ni3_freq_summary.PNG]]
=== Optimisation ===
Optimised N-I bond length is 2.18362 Å<pre> Item Value Threshold Converged?
Maximum Force 0.000068 0.000450 YES
RMS Force 0.000044 0.000300 YES
Maximum Displacement 0.000488 0.001800 YES
RMS Displacement 0.000364 0.001200 YES</pre>
[[Media:DS3817 NI3 OPT+FREQ CHANGED.LOG|DS3817 NI3 OPT+FREQ CHANGED]]

=== Frequency Analysis ===
<pre> Low frequencies --- -12.7378 -12.7317 -6.2903 -0.0040 0.0188 0.0633
Low frequencies --- 101.0325 101.0333 147.4123</pre>
=== 3D image of optimised NI3 ===
<jmol><jmolApplet>
<title>Optimized NI3</title>
<color>black</color>
<size>500</size>
<script>frame 1.14</script>
<uploadedFileContents>DS3817 NI3 OPT+FREQ CHANGED.LOG</uploadedFileContents>
</jmolApplet></jmol>

== (NMe4)+ ==
=== Summary ===
[[File:Ds3817 nme4+ freq summary.PNG|none|thumb|Summary Table of optimised (NMe4)+|link=http://127.0.0.1/wiki/File:Ds3817_nme4+_freq_summary.PNG]]
=== Optimisation ===
Optimised N-C bond length is 1.50956 Å

Optimised C-H bond length is 1.09019 Å<pre> Item Value Threshold Converged?
Maximum Force 0.000067 0.000450 YES
RMS Force 0.000017 0.000300 YES
Maximum Displacement 0.000251 0.001800 YES
RMS Displacement 0.000081 0.001200 YES</pre>
[[Media:DS3817 -N(CH3)4-+ OPT+FREQ 2.LOG|DS3817 NMe4+ FREQ]]

=== Frequency Analysis ===
<pre> Low frequencies --- -0.0014 -0.0011 -0.0008 22.7149 22.7149 22.7149
Low frequencies --- 189.1568 292.9977 292.9977</pre>
=== 3D image of optimised (NMe4)+ ===
<jmol><jmolApplet>
<title>Optimized NMe4+</title>
<color>black</color>
<size>500</size>
<script>frame 1.12</script>
<uploadedFileContents>DS3817 -N(CH3)4-+ OPT+FREQ 2.LOG</uploadedFileContents>
</jmolApplet></jmol>

== Comparing charge distribution between (NMe4)+ and (PMe4)+ ==
{| class="wikitable"
|
|Diagram displaying charge distribution (with same colour range)
|Charge of central heteroatom
|Charge on carbon
|Charge on hydrogen
|-
|(NMe4)+
|[[File:Ds3817 nme4+ freq charge distribution.png|none|thumb]]
|<nowiki>-0.295</nowiki>
|<nowiki>-0.483</nowiki>
|0.269
|-
|(PMe4)+
|[[File:Ds3817 pme4+ freq charge distribution.png|none|thumb]]
|1.667
|<nowiki>-1.060</nowiki>
|0.298
|}
In the case of N(Me)4+, the central nitrogen atom does not carry the positive charge as we expected. Instead, the positive charge is carried by the hydrogens attached to the carbon, with the carbon carbon carrying the most negative charge. The nitrogen is surrounded by four methyl groups in a tetrahedral geometry and despite nitrogen being more electronegative than carbon, the majority of the negative charge is still carried by the carbon due to the donation of the nitrogen lone pair to a methyl group in forming the tetramethylammonium cation.

In the case of P(Me)4+, the central phosphorus atom is the most positive, followed by the hydrogen, then the carbon. This follows the electronegativity scale where carbon is the most electronegative out of the three atoms, followed by hydrogen, then phosphorus.
{| class="wikitable"
!MO
!Energy (a.u.)
!JSmol
!MO Image
!LCAO MO Diagram
|-
|7
|<nowiki>-0.92552</nowiki>
|<jmol><jmolApplet>
<title>MO16</title>
<color>black</color>
<size>500</size>
<script>isosurface sign color salmon yellow "images/1/19/Ds3817_-N%28CH3%294-%2B_opt%2Bfreq_2_mo7.cub" translucent;</script>
<uploadedFileContents>By1517N(CH3)4+.chk</uploadedFileContents>
</jmolApplet></jmol>
|[[File:Ds3817 nme4 mo7.PNG|none|thumb|676x676px]]
|[[File:Ds3817 nme4 mo7 orbital.png|none|thumb]]
|-
|14
|<nowiki>-0.62246</nowiki>
|<jmol><jmolApplet>
<title>MO16</title>
<color>black</color>
<size>500</size>
<script>isosurface sign color salmon yellow "images/b/ba/Ds3817_-N%28CH3%294-%2B_opt%2Bfreq_2_mo14.cub" translucent;</script>
<uploadedFileContents>By1517N(CH3)4+.chk</uploadedFileContents>
</jmolApplet></jmol>
|[[File:Ds3817 nme4 mo14.PNG|none|thumb|1107x1107px]]
|[[File:Ds3817 nme4 mo14 orbital.png|none|thumb]]
|-
|16
|<nowiki>-0.58035</nowiki>
|<jmol><jmolApplet>
<title>MO16</title>
<color>black</color>
<size>500</size>
<script>isosurface sign color salmon yellow "images/6/6f/Ds3817_-N%28CH3%294-%2B_opt%2Bfreq_2_mo16.cub" translucent;</script>
<uploadedFileContents>By1517N(CH3)4+.chk</uploadedFileContents>
</jmolApplet></jmol>
|[[File:Ds3817 nme4 mo16.PNG|none|thumb|1107x1107px]]
|[[File:Ds3817 nme4 mo16 orbital.png|none|thumb]]
|}

File:Ds3817 mo bh3.png

2019-05-23T12:55:55Z

Ds3817:

DS3817 MOWIKI

2019-05-23T12:55:13Z

Ds3817: /* BH3 */

== BH3 ==

=== Summary ===
[[File:Ds3817 bh3 freq summary.PNG|none|thumb|Summary Table of optimised BH3|link=http://127.0.0.1/wiki/File:Ds3817_bh3_freq_summary.PNG]]
=== Optimisation ===
<pre>Item Value Threshold Converged?
Maximum Force 0.000018 0.000450 YES
RMS Force 0.000009 0.000300 YES
Maximum Displacement 0.000070 0.001800 YES
RMS Displacement 0.000035 0.001200 YES</pre>
[[Media:DS3817 NH3 OPT+FREQ V2.LOG|DS3817 BH3 FREQ]]

=== Frequency Analysis ===
<pre>Low frequencies --- -10.3498 -3.4492 -1.2454 -0.0055 0.4779 3.2165
Low frequencies --- 1162.9519 1213.1527 1213.1554 </pre>
=== 3D image of optimised BH3 ===
<jmol><jmolApplet>
<title>Optimized BH3</title>
<color>black</color>
<size>500</size>
<script>frame 1.2</script>
<uploadedFileContents>DS3817_BH3_FREQ.LOG</uploadedFileContents>
</jmolApplet></jmol>

=== Vibrational Spectrum of optimised BH3 ===
{| class="wikitable"
!Mode
!Frequency (cm-1)
!Infrared (Intensity)
!Symmetry
!IR Activity
!Vibration Type
|-
|1
|1163
|93
|A2"
|Yes
|Out of plant wagging
|-
|2
|1213
|14
|E'
|Slight
|In plane scissoring
|-
|3
|1213
|14
|E'
|Slight
|In plane rocking
|-
|4
|2582
|0
|A1[http://127.0.0.1/wiki/' ']
|No
|Symmetric stretching
|-
|5
|2716
|126
|E'
|Yes
|Asymmetric stretching
|-
|6
|2716
|126
|E'
|Yes
|Asymmetric stretching
|}[[File:Ds3817 bh3 freq ir.PNG|none|600x600px|thumb|IR Spectrum of optimised BH3|link=http://127.0.0.1/wiki/File:Ds3817_bh3_freq_ir.PNG]]
For a vibration to show up on an IR spectrum, it must induce a change in dipole moment. There are 6 vibrational modes in total, but one does not result in the change in dipole moment. There are also two degenerate pairs of vibrations (1213 and 2716), hence resulting in only 3 IR peaks.
=== MO diagram for BHMsub>3 ===

== NH3 ==
=== Summary ===
[[File:Ds3817 nh3 freq summary.PNG|none|thumb|Summary Table of optimised BH3|link=http://127.0.0.1/wiki/File:Ds3817_nh3_freq_summary.PNG]]
=== Optimisation ===
<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:DS3817 NH3 OPT+FREQ.LOG|DS3817 NH3 OPT+FREQ V2.LOG]]

=== Frequency Analysis ===
<pre> Low frequencies --- -0.0129 -0.0020 -0.0008 7.1032 8.1046 8.1049
Low frequencies --- 1089.3834 1693.9368 1693.9368</pre>
=== 3D image of optimised NH3 ===
<jmol><jmolApplet>
<title>Optimized NH3</title>
<color>black</color>
<size>500</size>
<script>frame 1.12</script>
<uploadedFileContents>DS3817 NH3 OPT+FREQ V2.LOG</uploadedFileContents>
</jmolApplet></jmol>

== BH3NH3 ==
=== Summary ===
[[File:Ds3817 nh3 freq summary.PNG|none|thumb|Summary Table of optimised BH3|link=http://127.0.0.1/wiki/File:Ds3817_nh3_freq_summary.PNG]]
=== Optimisation ===
<pre> Item Value Threshold Converged?
Maximum Force 0.000121 0.000450 YES
RMS Force 0.000057 0.000300 YES
Maximum Displacement 0.000564 0.001800 YES
RMS Displacement 0.000316 0.001200 YES</pre>
[[Media:DS3817 BH3NH3 OPT+FREQ.LOG|DS3817 BH3NH3 OPT+FREQ]]

=== Frequency Analysis ===
<pre>Low frequencies --- -0.0252 -0.0030 0.0009 17.0275 17.0301 36.9251
Low frequencies --- 265.7528 632.2151 639.3365</pre>
=== 3D image of optimised BH3NH3 ===
<jmol><jmolApplet>
<title>Optimized BH3NH3</title>
<color>black</color>
<size>500</size>
<script>frame 1.18</script>
<uploadedFileContents>DS3817 BH3NH3 OPT+FREQ.LOG</uploadedFileContents>
</jmolApplet></jmol>

== Association Energies ==
Method and Basis Set: B3LYP/6-31G(d,p):
* E(BH3) = -26.61532363 a.u.
* E(NH3) = -56.55776873 a.u.
* E(NH3BH3) = -83.22468892 a.u.
* ΔE = E(NH3BH3)-[E(NH3)+E(BH3)] = (-83.22468892) - (-56.55776873 + (-26.61532363)) = -0.051597 a.u. = -135.47 kJmol-1
* The average C-C Bond strength is 348 kJmol-1<ref><nowiki>https://chem.libretexts.org/Bookshelves/General_Chemistry/Map%3A_Chemistry_-_The_Central_Science_(Brown_et_al.)/08._Basic_Concepts_of_Chemical_Bonding/8.8%3A_Strength_of_Covalent_Bonds</nowiki></ref> This is suggests that the N-B bond is quite weak when compared to a typical C-C bond.

== NI3 ==
=== Summary ===
[[File:Ds3817 ni3 freq summary.PNG|none|thumb|Summary Table of optimised BI3|link=http://127.0.0.1/wiki/File:Ds3817_ni3_freq_summary.PNG]]
=== Optimisation ===
Optimised N-I bond length is 2.18362 Å<pre> Item Value Threshold Converged?
Maximum Force 0.000068 0.000450 YES
RMS Force 0.000044 0.000300 YES
Maximum Displacement 0.000488 0.001800 YES
RMS Displacement 0.000364 0.001200 YES</pre>
[[Media:DS3817 NI3 OPT+FREQ CHANGED.LOG|DS3817 NI3 OPT+FREQ CHANGED]]

=== Frequency Analysis ===
<pre> Low frequencies --- -12.7378 -12.7317 -6.2903 -0.0040 0.0188 0.0633
Low frequencies --- 101.0325 101.0333 147.4123</pre>
=== 3D image of optimised NI3 ===
<jmol><jmolApplet>
<title>Optimized NI3</title>
<color>black</color>
<size>500</size>
<script>frame 1.14</script>
<uploadedFileContents>DS3817 NI3 OPT+FREQ CHANGED.LOG</uploadedFileContents>
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== (NMe4)+ ==
=== Summary ===
[[File:Ds3817 nme4+ freq summary.PNG|none|thumb|Summary Table of optimised (NMe4)+|link=http://127.0.0.1/wiki/File:Ds3817_nme4+_freq_summary.PNG]]
=== Optimisation ===
Optimised N-C bond length is 1.50956 Å

Optimised C-H bond length is 1.09019 Å<pre> Item Value Threshold Converged?
Maximum Force 0.000067 0.000450 YES
RMS Force 0.000017 0.000300 YES
Maximum Displacement 0.000251 0.001800 YES
RMS Displacement 0.000081 0.001200 YES</pre>
[[Media:DS3817 -N(CH3)4-+ OPT+FREQ 2.LOG|DS3817 NMe4+ FREQ]]

=== Frequency Analysis ===
<pre> Low frequencies --- -0.0014 -0.0011 -0.0008 22.7149 22.7149 22.7149
Low frequencies --- 189.1568 292.9977 292.9977</pre>
=== 3D image of optimised (NMe4)+ ===
<jmol><jmolApplet>
<title>Optimized NMe4+</title>
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<script>frame 1.12</script>
<uploadedFileContents>DS3817 -N(CH3)4-+ OPT+FREQ 2.LOG</uploadedFileContents>
</jmolApplet></jmol>

== Comparing charge distribution between (NMe4)+ and (PMe4)+ ==
{| class="wikitable"
|
|Diagram displaying charge distribution (with same colour range)
|Charge of central heteroatom
|Charge on carbon
|Charge on hydrogen
|-
|(NMe4)+
|[[File:Ds3817 nme4+ freq charge distribution.png|none|thumb]]
|<nowiki>-0.295</nowiki>
|<nowiki>-0.483</nowiki>
|0.269
|-
|(PMe4)+
|[[File:Ds3817 pme4+ freq charge distribution.png|none|thumb]]
|1.667
|<nowiki>-1.060</nowiki>
|0.298
|}
In the case of N(Me)4+, the central nitrogen atom does not carry the positive charge as we expected. Instead, the positive charge is carried by the hydrogens attached to the carbon, with the carbon carbon carrying the most negative charge. The nitrogen is surrounded by four methyl groups in a tetrahedral geometry and despite nitrogen being more electronegative than carbon, the majority of the negative charge is still carried by the carbon due to the donation of the nitrogen lone pair to a methyl group in forming the tetramethylammonium cation.

In the case of P(Me)4+, the central phosphorus atom is the most positive, followed by the hydrogen, then the carbon. This follows the electronegativity scale where carbon is the most electronegative out of the three atoms, followed by hydrogen, then phosphorus.
{| class="wikitable"
!MO
!Energy (a.u.)
!JSmol
!MO Image
!LCAO MO Diagram
|-
|7
|<nowiki>-0.92552</nowiki>
|<jmol><jmolApplet>
<title>MO16</title>
<color>black</color>
<size>500</size>
<script>isosurface sign color salmon yellow "images/1/19/Ds3817_-N%28CH3%294-%2B_opt%2Bfreq_2_mo7.cub" translucent;</script>
<uploadedFileContents>By1517N(CH3)4+.chk</uploadedFileContents>
</jmolApplet></jmol>
|[[File:Ds3817 nme4 mo7.PNG|none|thumb|676x676px]]
|[[File:Ds3817 nme4 mo7 orbital.png|none|thumb]]
|-
|14
|<nowiki>-0.62246</nowiki>
|<jmol><jmolApplet>
<title>MO16</title>
<color>black</color>
<size>500</size>
<script>isosurface sign color salmon yellow "images/b/ba/Ds3817_-N%28CH3%294-%2B_opt%2Bfreq_2_mo14.cub" translucent;</script>
<uploadedFileContents>By1517N(CH3)4+.chk</uploadedFileContents>
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|[[File:Ds3817 nme4 mo14.PNG|none|thumb|1107x1107px]]
|[[File:Ds3817 nme4 mo14 orbital.png|none|thumb]]
|-
|16
|<nowiki>-0.58035</nowiki>
|<jmol><jmolApplet>
<title>MO16</title>
<color>black</color>
<size>500</size>
<script>isosurface sign color salmon yellow "images/6/6f/Ds3817_-N%28CH3%294-%2B_opt%2Bfreq_2_mo16.cub" translucent;</script>
<uploadedFileContents>By1517N(CH3)4+.chk</uploadedFileContents>
</jmolApplet></jmol>
|[[File:Ds3817 nme4 mo16.PNG|none|thumb|1107x1107px]]
|[[File:Ds3817 nme4 mo16 orbital.png|none|thumb]]
|}