Vibrational Frequencies calculated at MP3=FULL/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 |
3274 |
3072 |
5.48 |
|
|
|
| 2 |
A1 |
1853 |
1739 |
229.61 |
|
|
|
| 3 |
A1 |
1453 |
1363 |
2.24 |
|
|
|
| 4 |
A1 |
965 |
905 |
72.59 |
|
|
|
| 5 |
A1 |
549 |
515 |
5.54 |
|
|
|
| 6 |
A2 |
747 |
701 |
0.00 |
|
|
|
| 7 |
B1 |
820 |
770 |
82.68 |
|
|
|
| 8 |
B1 |
625 |
586 |
5.33 |
|
|
|
| 9 |
B2 |
3375 |
3167 |
0.07 |
|
|
|
| 10 |
B2 |
1404 |
1318 |
219.05 |
|
|
|
| 11 |
B2 |
997 |
935 |
12.11 |
|
|
|
| 12 |
B2 |
441 |
414 |
1.09 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 8251.4 cm
-1
Scaled (by 0.9383) Zero Point Vibrational Energy (zpe) 7742.3 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.