View source for MRD:ds3817 mowiki

== BH<sub>3</sub> ==

=== Summary ===
[[File:Ds3817 bh3 freq summary.PNG|none|thumb|Summary Table of optimised BH<sub>3</sub>]]

=== 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>Link: [[file:DS3817 BH3 FREQ.LOG]]

=== 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 BH<sub>3</sub> ===
JSMOL

=== Vibrational Spectrum of optimised BH<sub>3</sub> ===
{| class="wikitable"
!Mode
!Frequency (cm<sup>-1</sup>)
!Infrared (Intensity)
!Symmetry
!IR Activity
!Vibration Type
|-
|1
|1163
|93
|A<sub>2</sub>"
|Yes
|Out of plant wagging
|-
|2
|1213
|14
|E'
|Slight
|In plane scissoring
|-
|3
|1213
|14
|E'
|Slight
|In plane rocking
|-
|4
|2582
|0
|A<sub>1</sub>[[']]
|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 BH<sub>3</sub>]]

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

=== Summary ===
[[File:Ds3817 nh3 freq summary.PNG|none|thumb|Summary Table of optimised BH<sub>3</sub>]]

=== 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>Link: [[file:DS3817 NH3 OPT+FREQ.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 NH<sub>3</sub> ===
JSMOL

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

=== Summary ===
[[File:Ds3817 nh3 freq summary.PNG|none|thumb|Summary Table of optimised BH<sub>3</sub>]]

=== 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>Link: [[file:DS3817 BH3NH3 OPT+FREQ.LOG]]

=== 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 BH<sub>3</sub>NH<sub>3</sub> ===
JSMOL

== Association Energies ==
Method and Basis Set: B3LYP/6-31G(d,p):
* E(BH<sub>3</sub>) = -26.61532363 a.u.
* E(NH<sub>3</sub>) = -56.55776873 a.u.
* E(NH<sub>3</sub>BH<sub>3</sub>) = -83.22468892 a.u.
* ΔE = E(NH<sub>3</sub>BH<sub>3</sub>)-[E(NH<sub>3</sub>)+E(BH<sub>3</sub>)] = (-83.22468892) - (-56.55776873 + (-26.61532363)) = -0.051597 a.u. = -135.47 kJmol<sup>-1</sup>

== NI<sub>3</sub> ==

=== Summary ===
[[File:Ds3817 ni3 freq summary.PNG|none|thumb|Summary Table of optimised BI<sub>3</sub>]]

=== 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>Link: [[file:DS3817 NI3 OPT+FREQ CHANGED.LOG]]

=== 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 NI<sub>3</sub> ===
JSMOL

== (NMe<sub>4</sub>)<sup>+</sup> ==

=== Summary ===
[[File:Ds3817 nme4+ freq summary.PNG|none|thumb|Summary Table of optimised (NMe<sub>4</sub>)<sup>+</sup>]]

=== 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>Link: [[file:DS3817_-N%28CH3%294-%2B_OPT%2BFREQ_2.LOG]]

=== 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 (NMe<sub>4</sub>)<sup>+</sup> ===
JSMOL