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 |
788 |
748 |
6.04 |
234.68 |
0.37 |
0.54 |
2 |
A1 |
337 |
320 |
24.62 |
18.33 |
0.66 |
0.79 |
3 |
B2 |
637 |
605 |
139.57 |
68.01 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 880.8 cm
-1
Scaled (by 0.9501) Zero Point Vibrational Energy (zpe) 836.9 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.