Vibrational Frequencies calculated at CISD/cc-pVDZ
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 |
2456 |
2264 |
36.70 |
|
|
|
2 |
A1 |
1050 |
968 |
23.33 |
|
|
|
3 |
E |
2465 |
2272 |
85.27 |
|
|
|
3 |
E |
2465 |
2272 |
85.27 |
|
|
|
4 |
E |
1164 |
1073 |
13.35 |
|
|
|
4 |
E |
1164 |
1073 |
13.35 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 5382.3 cm
-1
Scaled (by 0.9218) Zero Point Vibrational Energy (zpe) 4961.4 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.