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 |
833 |
778 |
55.43 |
|
|
|
2 |
A1 |
363 |
339 |
35.98 |
|
|
|
3 |
E |
820 |
766 |
84.81 |
|
|
|
3 |
E |
820 |
766 |
84.81 |
|
|
|
4 |
E |
282 |
264 |
6.90 |
|
|
|
4 |
E |
282 |
264 |
6.90 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 1700.3 cm
-1
Scaled (by 0.9344) Zero Point Vibrational Energy (zpe) 1588.7 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.