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' |
1270 |
1206 |
834.17 |
1907.58 |
0.30 |
0.46 |
| 2 |
A' |
844 |
801 |
80.56 |
6.30 |
0.44 |
0.61 |
| 3 |
A' |
299 |
284 |
54.69 |
2.73 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 1206.6 cm
-1
Scaled (by 0.9494) Zero Point Vibrational Energy (zpe) 1145.5 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.