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 |
453 |
423 |
29.82 |
|
|
|
| 2 |
A1 |
214 |
200 |
5.28 |
|
|
|
| 3 |
E |
435 |
406 |
101.52 |
|
|
|
| 3 |
E |
435 |
406 |
101.52 |
|
|
|
| 4 |
E |
173 |
161 |
1.40 |
|
|
|
| 4 |
E |
173 |
161 |
1.40 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 940.4 cm
-1
Scaled (by 0.9344) Zero Point Vibrational Energy (zpe) 878.7 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.