Vibrational Frequencies calculated at QCISD/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 |
2328 |
2221 |
34.08 |
|
|
|
2 |
A1 |
1055 |
1007 |
295.95 |
|
|
|
3 |
A1 |
885 |
844 |
60.50 |
|
|
|
4 |
E |
2330 |
2223 |
160.27 |
|
|
|
5 |
E |
2330 |
2223 |
160.27 |
|
|
|
6 |
E |
995 |
949 |
129.35 |
|
|
|
7 |
E |
995 |
949 |
129.35 |
|
|
|
8 |
E |
761 |
726 |
76.49 |
|
|
|
9 |
E |
761 |
726 |
76.49 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 6219.9 cm
-1
Scaled (by 0.9541) Zero Point Vibrational Energy (zpe) 5934.4 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.