Vibrational Frequencies calculated at CISD/cc-pVTZ
| 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 |
2472 |
2299 |
75.41 |
|
|
|
| 2 |
A1 |
889 |
827 |
89.93 |
|
|
|
| 3 |
A1 |
435 |
404 |
80.87 |
|
|
|
| 4 |
E |
1039 |
966 |
275.37 |
|
|
|
| 4 |
E |
1039 |
966 |
275.37 |
|
|
|
| 5 |
E |
885 |
822 |
30.43 |
|
|
|
| 5 |
E |
885 |
822 |
30.43 |
|
|
|
| 6 |
E |
312 |
290 |
13.70 |
|
|
|
| 6 |
E |
312 |
290 |
13.70 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 4133.6 cm
-1
Scaled (by 0.9298) Zero Point Vibrational Energy (zpe) 3843.4 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.