Vibrational Frequencies calculated at MP2/STO-3G
| 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 |
942 |
821 |
0.54 |
7.40 |
0.15 |
0.26 |
| 2 |
A1 |
344 |
300 |
4.90 |
1.70 |
0.74 |
0.85 |
| 3 |
B2 |
929 |
810 |
6.57 |
5.07 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 1107.2 cm
-1
Scaled (by 0.8719) Zero Point Vibrational Energy (zpe) 965.3 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.