Vibrational Frequencies calculated at MP2/6-31+G**
| 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 |
2476 |
2329 |
78.05 |
95.52 |
0.11 |
0.20 |
| 2 |
A1 |
830 |
781 |
88.15 |
6.68 |
0.00 |
0.00 |
| 3 |
A1 |
413 |
389 |
77.13 |
0.85 |
0.66 |
0.80 |
| 4 |
E |
980 |
922 |
315.60 |
0.49 |
0.75 |
0.86 |
| 4 |
E |
980 |
922 |
315.60 |
0.49 |
0.75 |
0.86 |
| 5 |
E |
859 |
808 |
14.96 |
7.98 |
0.75 |
0.86 |
| 5 |
E |
859 |
808 |
14.96 |
7.98 |
0.75 |
0.86 |
| 6 |
E |
295 |
277 |
15.25 |
0.68 |
0.75 |
0.86 |
| 6 |
E |
295 |
277 |
15.25 |
0.68 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 3994.3 cm
-1
Scaled (by 0.9406) Zero Point Vibrational Energy (zpe) 3757.0 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.