Vibrational Frequencies calculated at MP2/CEP-31G*
| Mode Number |
Symmetry |
Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P |
Dep U |
| 1 |
A' |
1750 |
1661 |
381.40 |
217.58 |
0.25 |
0.41 |
| 2 |
A' |
933 |
885 |
19.58 |
9.81 |
0.26 |
0.41 |
| 3 |
A' |
537 |
510 |
2.82 |
447.06 |
0.44 |
0.61 |
Unscaled Zero Point Vibrational Energy (zpe) 1609.6 cm
-1
Scaled (by 0.9494) Zero Point Vibrational Energy (zpe) 1528.1 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.