Vibrational Frequencies calculated at MP4/6-31G*
| 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 |
3200 |
3055 |
|
|
|
|
| 2 |
A1 |
1661 |
1586 |
|
|
|
|
| 3 |
A1 |
1431 |
1366 |
|
|
|
|
| 4 |
A1 |
611 |
583 |
|
|
|
|
| 5 |
A1 |
306 |
292 |
|
|
|
|
| 6 |
A2 |
695 |
664 |
|
|
|
|
| 7 |
B1 |
863 |
824 |
|
|
|
|
| 8 |
B1 |
463 |
442 |
|
|
|
|
| 9 |
B2 |
3299 |
3150 |
|
|
|
|
| 10 |
B2 |
1128 |
1077 |
|
|
|
|
| 11 |
B2 |
816 |
779 |
|
|
|
|
| 12 |
B2 |
378 |
361 |
|
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 7426.0 cm
-1
Scaled (by 0.9548) Zero Point Vibrational Energy (zpe) 7090.3 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.