Vibrational Frequencies calculated at MP2/CEP-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 |
816 |
775 |
121.63 |
7.97 |
0.39 |
0.56 |
| 2 |
A1 |
336 |
319 |
9.41 |
1.55 |
0.60 |
0.75 |
| 3 |
B2 |
796 |
756 |
185.91 |
7.84 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 974.1 cm
-1
Scaled (by 0.9494) Zero Point Vibrational Energy (zpe) 924.8 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.