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 |
2405 |
2252 |
80.70 |
131.15 |
0.10 |
0.18 |
| 2 |
A1 |
1043 |
977 |
193.48 |
18.07 |
0.64 |
0.78 |
| 3 |
A1 |
887 |
830 |
52.79 |
4.92 |
0.17 |
0.29 |
| 4 |
A1 |
324 |
303 |
19.89 |
0.74 |
0.74 |
0.85 |
| 5 |
A2 |
780 |
730 |
0.00 |
13.46 |
0.75 |
0.86 |
| 6 |
B1 |
2413 |
2260 |
208.15 |
35.68 |
0.75 |
0.86 |
| 7 |
B1 |
749 |
701 |
161.24 |
4.52 |
0.75 |
0.86 |
| 8 |
B2 |
1063 |
995 |
374.53 |
3.36 |
0.75 |
0.86 |
| 9 |
B2 |
942 |
882 |
0.98 |
7.62 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 5302.3 cm
-1
Scaled (by 0.9365) Zero Point Vibrational Energy (zpe) 4965.6 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.