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' |
1931 |
1848 |
499.29 |
239.73 |
0.50 |
0.67 |
| 2 |
A' |
854 |
817 |
113.80 |
36.45 |
0.75 |
0.85 |
| 3 |
A' |
780 |
746 |
51.40 |
12.11 |
0.51 |
0.67 |
Unscaled Zero Point Vibrational Energy (zpe) 1782.8 cm
-1
Scaled (by 0.9568) Zero Point Vibrational Energy (zpe) 1705.8 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.