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 |
1923 |
1779 |
597.32 |
|
|
|
2 |
A1 |
995 |
921 |
99.69 |
|
|
|
3 |
A1 |
874 |
809 |
27.85 |
|
|
|
4 |
A1 |
564 |
522 |
112.48 |
|
|
|
5 |
B1 |
882 |
816 |
35.78 |
|
|
|
6 |
B1 |
171 |
159 |
52.47 |
|
|
|
7 |
B2 |
1163 |
1076 |
618.13 |
|
|
|
8 |
B2 |
734 |
679 |
0.36 |
|
|
|
9 |
B2 |
527 |
488 |
6.76 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 3916.2 cm
-1
Scaled (by 0.9253) Zero Point Vibrational Energy (zpe) 3623.7 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.