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 |
2787 |
2646 |
117.67 |
|
|
|
| 2 |
A1 |
1157 |
1099 |
130.20 |
|
|
|
| 3 |
A1 |
534 |
507 |
22.97 |
|
|
|
| 4 |
B1 |
942 |
895 |
67.88 |
|
|
|
| 5 |
B2 |
1427 |
1355 |
442.78 |
|
|
|
| 6 |
B2 |
1104 |
1048 |
0.06 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 3975.4 cm
-1
Scaled (by 0.9494) Zero Point Vibrational Energy (zpe) 3774.3 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.