Vibrational Frequencies calculated at HF/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 |
A |
4022 |
3790 |
133.50 |
|
|
|
2 |
A |
1407 |
1325 |
63.09 |
|
|
|
3 |
A |
866 |
816 |
92.19 |
|
|
|
4 |
A |
832 |
784 |
35.61 |
|
|
|
5 |
A |
427 |
402 |
132.14 |
|
|
|
6 |
A |
297 |
280 |
62.56 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 3925.2 cm
-1
Scaled (by 0.9422) Zero Point Vibrational Energy (zpe) 3698.3 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.