Vibrational Frequencies calculated at MP2/6-311G**
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' |
2091 |
1987 |
428.99 |
247.17 |
0.44 |
0.61 |
2 |
A' |
921 |
875 |
125.48 |
41.42 |
0.75 |
0.86 |
3 |
A' |
861 |
818 |
100.03 |
7.95 |
0.68 |
0.81 |
Unscaled Zero Point Vibrational Energy (zpe) 1936.2 cm
-1
Scaled (by 0.9502) Zero Point Vibrational Energy (zpe) 1839.8 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.