Vibrational Frequencies calculated at CISD/3-21G
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 |
2340 |
2203 |
85.09 |
|
|
|
2 |
A1 |
991 |
932 |
231.04 |
|
|
|
3 |
A1 |
898 |
845 |
7.06 |
|
|
|
4 |
A1 |
336 |
316 |
28.37 |
|
|
|
5 |
A2 |
785 |
739 |
0.00 |
|
|
|
6 |
B1 |
2341 |
2204 |
195.60 |
|
|
|
7 |
B1 |
759 |
714 |
202.86 |
|
|
|
8 |
B2 |
1096 |
1031 |
354.79 |
|
|
|
9 |
B2 |
961 |
904 |
3.41 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 5252.7 cm
-1
Scaled (by 0.9413) Zero Point Vibrational Energy (zpe) 4944.4 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.