Vibrational Frequencies calculated at CID/6-31G
Mode Number |
Symmetry |
Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P |
Dep U |
1 |
Ag |
702 |
657 |
0.00 |
|
|
|
2 |
Ag |
364 |
341 |
0.00 |
|
|
|
3 |
B1u |
581 |
543 |
135.70 |
|
|
|
4 |
B2u |
269 |
252 |
110.81 |
|
|
|
5 |
B3g |
503 |
470 |
0.00 |
|
|
|
6 |
B3u |
71 |
67 |
142.14 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 1245.3 cm
-1
Scaled (by 0.9352) Zero Point Vibrational Energy (zpe) 1164.6 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.