Vibrational Frequencies calculated at MP2/6-31+G**
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' |
2127 |
2001 |
434.29 |
237.34 |
0.53 |
0.69 |
2 |
A' |
900 |
846 |
93.21 |
27.32 |
0.74 |
0.85 |
3 |
A' |
818 |
769 |
151.67 |
7.74 |
0.68 |
0.81 |
Unscaled Zero Point Vibrational Energy (zpe) 1922.4 cm
-1
Scaled (by 0.9406) Zero Point Vibrational Energy (zpe) 1808.2 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.