Vibrational Frequencies calculated at MP3/6-31+G**
| 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 |
3311 |
3081 |
4.51 |
|
|
|
| 2 |
A1 |
1854 |
1725 |
226.21 |
|
|
|
| 3 |
A1 |
1463 |
1361 |
4.32 |
|
|
|
| 4 |
A1 |
963 |
896 |
71.19 |
|
|
|
| 5 |
A1 |
547 |
509 |
5.47 |
|
|
|
| 6 |
A2 |
748 |
696 |
0.00 |
|
|
|
| 7 |
B1 |
815 |
759 |
72.08 |
|
|
|
| 8 |
B1 |
618 |
576 |
6.61 |
|
|
|
| 9 |
B2 |
3422 |
3184 |
0.00 |
|
|
|
| 10 |
B2 |
1402 |
1305 |
215.54 |
|
|
|
| 11 |
B2 |
996 |
927 |
13.36 |
|
|
|
| 12 |
B2 |
439 |
408 |
1.35 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 8288.8 cm
-1
Scaled (by 0.9305) Zero Point Vibrational Energy (zpe) 7712.7 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.