Vibrational Frequencies calculated at MP2=FULL/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 |
2288 |
2174 |
79.89 |
173.58 |
0.10 |
0.19 |
| 2 |
A1 |
969 |
921 |
187.50 |
29.35 |
0.67 |
0.81 |
| 3 |
A1 |
789 |
749 |
38.60 |
8.26 |
0.16 |
0.28 |
| 4 |
A1 |
282 |
268 |
28.54 |
1.71 |
0.75 |
0.86 |
| 5 |
A2 |
718 |
682 |
0.00 |
24.93 |
0.75 |
0.86 |
| 6 |
B1 |
2313 |
2197 |
179.84 |
50.00 |
0.75 |
0.86 |
| 7 |
B1 |
698 |
663 |
156.61 |
10.06 |
0.75 |
0.86 |
| 8 |
B2 |
990 |
940 |
312.72 |
9.27 |
0.75 |
0.86 |
| 9 |
B2 |
856 |
814 |
6.16 |
10.09 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 4950.9 cm
-1
Scaled (by 0.9501) Zero Point Vibrational Energy (zpe) 4703.9 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.