Vibrational Frequencies calculated at QCISD/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 |
A1 |
2316 |
2232 |
67.97 |
|
|
|
2 |
A1 |
774 |
746 |
70.04 |
|
|
|
3 |
A1 |
375 |
361 |
105.01 |
|
|
|
4 |
E |
948 |
914 |
221.71 |
|
|
|
5 |
E |
810 |
780 |
23.78 |
|
|
|
4 |
E |
948 |
914 |
221.71 |
|
|
|
5 |
E |
810 |
780 |
23.78 |
|
|
|
6 |
E |
262 |
252 |
21.24 |
|
|
|
6 |
E |
262 |
252 |
21.24 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 3752.4 cm
-1
Scaled (by 0.9636) Zero Point Vibrational Energy (zpe) 3615.8 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.