Vibrational Frequencies calculated at CISD/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 |
2336 |
2162 |
70.81 |
|
|
|
2 |
A1 |
995 |
921 |
345.00 |
|
|
|
3 |
A1 |
568 |
526 |
73.70 |
|
|
|
4 |
E |
2349 |
2174 |
151.75 |
|
|
|
4 |
E |
2349 |
2174 |
151.75 |
|
|
|
5 |
E |
984 |
911 |
81.41 |
|
|
|
5 |
E |
984 |
911 |
81.41 |
|
|
|
6 |
E |
686 |
635 |
35.93 |
|
|
|
6 |
E |
686 |
635 |
35.93 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 5968.3 cm
-1
Scaled (by 0.9258) Zero Point Vibrational Energy (zpe) 5525.4 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.