Vibrational Frequencies calculated at CISD/6-311G*
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 |
3568 |
3301 |
14.35 |
|
|
|
2 |
A1 |
1489 |
1378 |
28.88 |
|
|
|
3 |
A1 |
605 |
560 |
13.63 |
|
|
|
4 |
E |
3661 |
3388 |
64.16 |
|
|
|
4 |
E |
3661 |
3388 |
64.16 |
|
|
|
5 |
E |
1750 |
1619 |
39.11 |
|
|
|
5 |
E |
1750 |
1619 |
39.11 |
|
|
|
6 |
E |
921 |
852 |
58.50 |
|
|
|
6 |
E |
921 |
852 |
58.50 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 9162.8 cm
-1
Scaled (by 0.9253) Zero Point Vibrational Energy (zpe) 8478.4 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.