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' |
2794 |
2617 |
153.74 |
311.48 |
0.52 |
0.68 |
2 |
A' |
2023 |
1895 |
113.68 |
291.47 |
0.75 |
0.86 |
3 |
A' |
1137 |
1065 |
56.32 |
5.20 |
0.75 |
0.85 |
Unscaled Zero Point Vibrational Energy (zpe) 2977.1 cm
-1
Scaled (by 0.9365) Zero Point Vibrational Energy (zpe) 2788.1 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.