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 |
2287 |
2188 |
79.89 |
173.54 |
0.10 |
0.19 |
| 2 |
A1 |
970 |
928 |
186.48 |
29.41 |
0.68 |
0.81 |
| 3 |
A1 |
788 |
754 |
39.04 |
8.23 |
0.16 |
0.27 |
| 4 |
A1 |
282 |
270 |
28.52 |
1.71 |
0.75 |
0.86 |
| 5 |
A2 |
718 |
687 |
0.00 |
24.93 |
0.75 |
0.86 |
| 6 |
B1 |
2312 |
2212 |
179.62 |
50.13 |
0.75 |
0.86 |
| 7 |
B1 |
698 |
668 |
156.43 |
10.03 |
0.75 |
0.86 |
| 8 |
B2 |
989 |
947 |
311.52 |
9.39 |
0.75 |
0.86 |
| 9 |
B2 |
855 |
818 |
6.76 |
9.97 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 4949.6 cm
-1
Scaled (by 0.9568) Zero Point Vibrational Energy (zpe) 4735.8 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.