Vibrational Frequencies calculated at CCD/aug-cc-pVDZ
| 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 |
747 |
720 |
83.44 |
|
|
|
| 2 |
A1 |
333 |
321 |
27.35 |
|
|
|
| 3 |
E |
713 |
688 |
140.09 |
|
|
|
| 3 |
E |
713 |
688 |
140.09 |
|
|
|
| 4 |
E |
255 |
246 |
5.53 |
|
|
|
| 4 |
E |
255 |
246 |
5.53 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 1508.3 cm
-1
Scaled (by 0.9645) Zero Point Vibrational Energy (zpe) 1454.8 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.