Vibrational Frequencies calculated at CISD/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 |
3364 |
3143 |
0.82 |
|
|
|
| 2 |
A1 |
1419 |
1326 |
37.94 |
|
|
|
| 3 |
A1 |
800 |
748 |
3.24 |
|
|
|
| 4 |
E |
3441 |
3215 |
3.07 |
|
|
|
| 4 |
E |
3441 |
3215 |
3.07 |
|
|
|
| 5 |
E |
1787 |
1670 |
22.54 |
|
|
|
| 5 |
E |
1787 |
1670 |
22.54 |
|
|
|
| 6 |
E |
943 |
881 |
46.06 |
|
|
|
| 6 |
E |
943 |
881 |
46.06 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 8962.6 cm
-1
Scaled (by 0.9344) Zero Point Vibrational Energy (zpe) 8374.6 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.