Vibrational Frequencies calculated at CISD/cc-pVTZ
| 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 |
3564 |
3314 |
11.58 |
|
|
|
| 2 |
A1 |
1392 |
1294 |
47.32 |
|
|
|
| 3 |
A1 |
643 |
598 |
7.33 |
|
|
|
| 4 |
E |
3669 |
3412 |
75.33 |
|
|
|
| 4 |
E |
3669 |
3412 |
75.33 |
|
|
|
| 5 |
E |
1713 |
1593 |
34.17 |
|
|
|
| 5 |
E |
1713 |
1593 |
34.17 |
|
|
|
| 6 |
E |
873 |
812 |
19.73 |
|
|
|
| 6 |
E |
873 |
812 |
19.73 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 9055.1 cm
-1
Scaled (by 0.9298) Zero Point Vibrational Energy (zpe) 8419.4 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.