Vibrational Frequencies calculated at CCD/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 |
784 |
732 |
81.25 |
|
|
|
| 2 |
A1 |
360 |
336 |
30.82 |
|
|
|
| 3 |
E |
749 |
700 |
133.37 |
|
|
|
| 3 |
E |
749 |
700 |
133.37 |
|
|
|
| 4 |
E |
277 |
259 |
5.84 |
|
|
|
| 4 |
E |
277 |
259 |
5.84 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 1599.0 cm
-1
Scaled (by 0.9337) Zero Point Vibrational Energy (zpe) 1493.0 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.