Vibrational Frequencies calculated at MP3=FULL/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 |
3304 |
3078 |
5.84 |
|
|
|
| 2 |
A1 |
1836 |
1710 |
253.96 |
|
|
|
| 3 |
A1 |
1461 |
1361 |
5.12 |
|
|
|
| 4 |
A1 |
950 |
885 |
80.17 |
|
|
|
| 5 |
A1 |
544 |
507 |
6.24 |
|
|
|
| 6 |
A2 |
739 |
688 |
0.00 |
|
|
|
| 7 |
B1 |
810 |
755 |
81.80 |
|
|
|
| 8 |
B1 |
609 |
567 |
1.98 |
|
|
|
| 9 |
B2 |
3415 |
3182 |
0.25 |
|
|
|
| 10 |
B2 |
1361 |
1268 |
251.97 |
|
|
|
| 11 |
B2 |
992 |
924 |
18.52 |
|
|
|
| 12 |
B2 |
439 |
409 |
0.99 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 8229.9 cm
-1
Scaled (by 0.9316) Zero Point Vibrational Energy (zpe) 7667.0 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.