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 |
3594 |
3431 |
|
|
|
|
| 2 |
A1 |
2626 |
2507 |
|
|
|
|
| 3 |
A1 |
1689 |
1613 |
|
|
|
|
| 4 |
A1 |
1382 |
1319 |
|
|
|
|
| 5 |
A1 |
1178 |
1125 |
|
|
|
|
| 6 |
A2 |
882 |
842 |
|
|
|
|
| 7 |
B1 |
1019 |
973 |
|
|
|
|
| 8 |
B1 |
607 |
579 |
|
|
|
|
| 9 |
B2 |
3695 |
3528 |
|
|
|
|
| 10 |
B2 |
2710 |
2587 |
|
|
|
|
| 11 |
B2 |
1150 |
1098 |
|
|
|
|
| 12 |
B2 |
748 |
714 |
|
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 10639.1 cm
-1
Scaled (by 0.9548) Zero Point Vibrational Energy (zpe) 10158.2 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.