Vibrational Frequencies calculated at MP2/3-21G*
| 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 |
3101 |
6.28 |
|
|
|
| 2 |
A1 |
1781 |
1695 |
188.68 |
|
|
|
| 3 |
A1 |
1507 |
1434 |
0.69 |
|
|
|
| 4 |
A1 |
924 |
879 |
47.02 |
|
|
|
| 5 |
A1 |
526 |
500 |
6.38 |
|
|
|
| 6 |
A2 |
751 |
715 |
0.00 |
|
|
|
| 7 |
B1 |
892 |
849 |
115.05 |
|
|
|
| 8 |
B1 |
635 |
604 |
6.31 |
|
|
|
| 9 |
B2 |
3361 |
3197 |
0.21 |
|
|
|
| 10 |
B2 |
1373 |
1307 |
160.84 |
|
|
|
| 11 |
B2 |
1003 |
954 |
7.58 |
|
|
|
| 12 |
B2 |
435 |
414 |
1.99 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 8223.8 cm
-1
Scaled (by 0.9513) Zero Point Vibrational Energy (zpe) 7823.3 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.