Vibrational Frequencies calculated at CISD/Sadlej_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 |
2072 |
2072 |
529.63 |
|
|
|
| 2 |
A1 |
1030 |
1030 |
60.49 |
|
|
|
| 3 |
A1 |
606 |
606 |
5.92 |
|
|
|
| 4 |
B1 |
829 |
829 |
44.64 |
|
|
|
| 5 |
B2 |
1346 |
1346 |
434.94 |
|
|
|
| 6 |
B2 |
647 |
647 |
10.53 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 3265.1 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 3265.1 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.