Vibrational Frequencies calculated at MP2/CEP-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 |
3081 |
2925 |
0.00 |
160.15 |
0.00 |
0.00 |
| 2 |
E |
1569 |
1489 |
0.00 |
34.69 |
0.75 |
0.86 |
| 2 |
E |
1569 |
1489 |
0.00 |
34.69 |
0.75 |
0.86 |
| 3 |
T2 |
3220 |
3057 |
38.50 |
63.68 |
0.75 |
0.86 |
| 3 |
T2 |
3220 |
3057 |
38.50 |
63.68 |
0.75 |
0.86 |
| 3 |
T2 |
3220 |
3057 |
38.50 |
63.68 |
0.75 |
0.86 |
| 4 |
T2 |
1375 |
1305 |
19.33 |
3.93 |
0.75 |
0.86 |
| 4 |
T2 |
1375 |
1305 |
19.33 |
3.93 |
0.75 |
0.86 |
| 4 |
T2 |
1375 |
1305 |
19.33 |
3.93 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 10001.5 cm
-1
Scaled (by 0.9494) Zero Point Vibrational Energy (zpe) 9495.4 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.