Vibrational Frequencies calculated at CID/3-21G*
Mode Number |
Symmetry |
Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P |
Dep U |
1 |
A1 |
836 |
778 |
56.64 |
|
|
|
2 |
A1 |
365 |
340 |
36.84 |
|
|
|
3 |
E |
823 |
766 |
85.97 |
|
|
|
3 |
E |
823 |
766 |
85.97 |
|
|
|
4 |
E |
284 |
264 |
7.03 |
|
|
|
4 |
E |
284 |
264 |
7.03 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 1707.2 cm
-1
Scaled (by 0.9305) Zero Point Vibrational Energy (zpe) 1588.5 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.