Vibrational Frequencies calculated at CID/6-311G*
Mode Number |
Symmetry |
Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P |
Dep U |
1 |
A |
776 |
721 |
82.69 |
|
|
|
2 |
A |
578 |
537 |
0.30 |
|
|
|
3 |
A |
286 |
266 |
0.31 |
|
|
|
4 |
A |
186 |
173 |
5.22 |
|
|
|
5 |
B |
749 |
696 |
166.10 |
|
|
|
6 |
B |
335 |
311 |
18.92 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 1454.2 cm
-1
Scaled (by 0.9291) Zero Point Vibrational Energy (zpe) 1351.1 cm
-1
See section
III.C.1 List or set vibrational scaling factors
to change the scale factors used here.
See section
III.C.2
Calculate a vibrational scaling factor for a given set of molecules
to determine the least squares best scaling factor.