Vibrational Frequencies calculated at MP2=FULL/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 |
889 |
838 |
107.23 |
6.72 |
0.30 |
0.46 |
| 2 |
A1 |
346 |
326 |
11.47 |
1.06 |
0.67 |
0.80 |
| 3 |
B2 |
891 |
839 |
158.44 |
5.58 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 1062.9 cm
-1
Scaled (by 0.9422) Zero Point Vibrational Energy (zpe) 1001.5 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.