Vibrational Frequencies calculated at MP2=FULL/3-21G
| 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 |
3260 |
3113 |
6.34 |
|
|
|
| 2 |
A1 |
1782 |
1701 |
188.74 |
|
|
|
| 3 |
A1 |
1507 |
1439 |
0.68 |
|
|
|
| 4 |
A1 |
924 |
882 |
47.01 |
|
|
|
| 5 |
A1 |
526 |
502 |
6.38 |
|
|
|
| 6 |
A2 |
751 |
717 |
0.00 |
|
|
|
| 7 |
B1 |
893 |
852 |
115.07 |
|
|
|
| 8 |
B1 |
635 |
606 |
6.30 |
|
|
|
| 9 |
B2 |
3361 |
3209 |
0.21 |
|
|
|
| 10 |
B2 |
1374 |
1312 |
160.90 |
|
|
|
| 11 |
B2 |
1003 |
958 |
7.52 |
|
|
|
| 12 |
B2 |
435 |
415 |
1.98 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 8225.4 cm
-1
Scaled (by 0.9548) Zero Point Vibrational Energy (zpe) 7853.6 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.