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' |
3823 |
3580 |
57.19 |
57.40 |
0.29 |
0.45 |
2 |
A' |
1296 |
1213 |
51.88 |
4.28 |
0.66 |
0.80 |
3 |
A' |
756 |
708 |
5.25 |
10.84 |
0.29 |
0.45 |
Unscaled Zero Point Vibrational Energy (zpe) 2937.2 cm
-1
Scaled (by 0.9365) Zero Point Vibrational Energy (zpe) 2750.7 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.