Vibrational Frequencies calculated at CISD/daug-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 |
2325 |
2325 |
58.83 |
|
|
|
2 |
A1 |
983 |
983 |
283.51 |
|
|
|
3 |
A1 |
559 |
559 |
74.95 |
|
|
|
4 |
E |
2333 |
2333 |
106.72 |
|
|
|
4 |
E |
2333 |
2333 |
106.72 |
|
|
|
5 |
E |
991 |
991 |
66.43 |
|
|
|
5 |
E |
991 |
991 |
66.43 |
|
|
|
6 |
E |
681 |
681 |
27.06 |
|
|
|
6 |
E |
681 |
681 |
27.06 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 5938.4 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 5938.4 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.