Vibrational Frequencies calculated at MP2/6-31G*
| 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 |
2469 |
2328 |
98.53 |
72.40 |
0.18 |
0.30 |
| 2 |
A1 |
863 |
814 |
77.68 |
4.94 |
0.00 |
0.00 |
| 3 |
A1 |
424 |
400 |
75.90 |
0.84 |
0.72 |
0.83 |
| 4 |
E |
1039 |
980 |
278.79 |
0.67 |
0.75 |
0.86 |
| 4 |
E |
1039 |
980 |
278.79 |
0.67 |
0.75 |
0.86 |
| 5 |
E |
884 |
834 |
21.04 |
10.16 |
0.75 |
0.86 |
| 5 |
E |
884 |
834 |
21.04 |
10.16 |
0.75 |
0.86 |
| 6 |
E |
303 |
286 |
13.81 |
0.61 |
0.75 |
0.86 |
| 6 |
E |
303 |
286 |
13.81 |
0.61 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 4104.8 cm
-1
Scaled (by 0.943) Zero Point Vibrational Energy (zpe) 3870.8 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.