View source for Rep:Mod:COMP010518

= BH3 =

== RB3LYP 6-31G(d.p) level ==

[[File:Capturetable1.PNG]]

<pre>

 Item               Value     Threshold  Converged?
 Maximum Force            0.000001     0.000450     YES
 RMS     Force            0.000001     0.000300     YES
 Maximum Displacement     0.000006     0.001800     YES
 RMS     Displacement     0.000003     0.001200     YES

</pre>

[[File:NATHAN BH3 FREQ.LOG]]

<pre>

Low frequencies ---   -0.7437   -0.4573   -0.0055   10.8204   14.8992   14.9177
Low frequencies --- 1163.0234 1213.2008 1213.2035

</pre>

<jmol><jmolApplet>
  <title>test molecule</title>

=== BH3 MO Diagram ===
  <color>black</color>

  <size>200</size>
  <uploadedFileContents>NATHAN BH3 FREQ.LOG</uploadedFileContents>
</jmolApplet></jmol>



{| class="wikitable" border="1"
|+ BH3 Vibrational Spectrum
! wavenumber / 1/cm !! Intensity (a.u) !! Symmetry !! IR Activity !! Type
|-
| 1163 || 93 || A2" || Yes || Out of Plane Bend
|-
| 1213 || 14 || E' || Yes || Wag
|-
| 1213 || 14 || E' || Yes || Bend
|-
| 2582 || 0 || A1' || No || Symmetric Stretch
|-
| 2715 || 126 || E' || Yes || Asymmetric Stretch
|-
| 2715 || 126 || E' || cell || Asymmetric Stretch
|}

[[File:CaptureSPEC.PNG]]

There are only four peaks in the IR spectrum of BH3 despite there being six vibrational modes. This is because there are two degenerate vibrations at wavenumbers 1213 and 2715. 

=== BH3 Molecular Orbital Diagram ===
[[File:Bh3MOdiagram.cdx]]