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 |
2360 |
2206 |
57.64 |
|
|
|
2 |
A1 |
1010 |
943 |
343.73 |
|
|
|
3 |
A1 |
578 |
540 |
69.78 |
|
|
|
4 |
E |
2370 |
2215 |
118.99 |
|
|
|
4 |
E |
2370 |
2215 |
118.99 |
|
|
|
5 |
E |
993 |
928 |
78.29 |
|
|
|
5 |
E |
993 |
928 |
78.29 |
|
|
|
6 |
E |
700 |
654 |
39.93 |
|
|
|
6 |
E |
700 |
654 |
39.93 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 6036.9 cm
-1
Scaled (by 0.9344) Zero Point Vibrational Energy (zpe) 5640.9 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.