Vibrational Frequencies calculated at CID/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 |
2240 |
2070 |
5.64 |
|
|
|
2 |
A1 |
795 |
735 |
83.18 |
|
|
|
3 |
E |
2274 |
2101 |
116.26 |
|
|
|
3 |
E |
2274 |
2101 |
116.26 |
|
|
|
4 |
E |
951 |
879 |
69.57 |
|
|
|
4 |
E |
951 |
879 |
69.57 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 4742.3 cm
-1
Scaled (by 0.924) Zero Point Vibrational Energy (zpe) 4381.9 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.