Vibrational Frequencies calculated at MP2/6-31G*
| 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' |
2092 |
1973 |
449.08 |
192.59 |
0.52 |
0.68 |
| 2 |
A' |
917 |
865 |
155.19 |
23.10 |
0.75 |
0.86 |
| 3 |
A' |
881 |
830 |
52.62 |
12.25 |
0.63 |
0.78 |
Unscaled Zero Point Vibrational Energy (zpe) 1944.9 cm
-1
Scaled (by 0.943) Zero Point Vibrational Energy (zpe) 1834.1 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.