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 |
A1 |
2301 |
2170 |
12.73 |
194.94 |
0.12 |
0.22 |
2 |
A1 |
806 |
760 |
102.62 |
1.00 |
0.73 |
0.84 |
3 |
E |
2337 |
2204 |
157.37 |
79.06 |
0.75 |
0.86 |
3 |
E |
2337 |
2204 |
157.37 |
79.05 |
0.75 |
0.86 |
4 |
E |
971 |
915 |
77.24 |
25.12 |
0.75 |
0.86 |
4 |
E |
971 |
915 |
77.24 |
25.12 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 4861.1 cm
-1
Scaled (by 0.943) Zero Point Vibrational Energy (zpe) 4584.0 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.