Vibrational Frequencies calculated at MP2=FULL/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 |
1971 |
450.16 |
192.71 |
0.52 |
0.68 |
| 2 |
A' |
918 |
865 |
159.80 |
21.76 |
0.75 |
0.86 |
| 3 |
A' |
884 |
833 |
47.95 |
13.55 |
0.64 |
0.78 |
Unscaled Zero Point Vibrational Energy (zpe) 1946.9 cm
-1
Scaled (by 0.9422) Zero Point Vibrational Energy (zpe) 1834.4 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.