Vibrational Frequencies calculated at CISD/6-31G
| 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 |
363 |
341 |
19.44 |
|
|
|
| 2 |
A1 |
195 |
183 |
6.13 |
|
|
|
| 3 |
E |
350 |
328 |
52.46 |
|
|
|
| 3 |
E |
350 |
328 |
52.45 |
|
|
|
| 4 |
E |
167 |
157 |
2.27 |
|
|
|
| 4 |
E |
167 |
157 |
2.27 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 796.4 cm
-1
Scaled (by 0.9378) Zero Point Vibrational Energy (zpe) 746.8 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.