Vibrational Frequencies calculated at MP2/3-21G*
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 |
976 |
928 |
8.38 |
5836.04 |
0.31 |
0.48 |
2 |
A1 |
799 |
760 |
71.91 |
632.31 |
0.29 |
0.45 |
3 |
B2 |
828 |
787 |
762.19 |
199.41 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 1300.9 cm
-1
Scaled (by 0.9513) Zero Point Vibrational Energy (zpe) 1237.6 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.