Vibrational Frequencies calculated at CCSD/6-31G**
| 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 |
455 |
424 |
0.30 |
|
|
|
| 2 |
A1 |
219 |
204 |
0.38 |
|
|
|
| 3 |
E |
579 |
540 |
23.87 |
|
|
|
| 3 |
E |
579 |
540 |
23.87 |
|
|
|
| 4 |
E |
159 |
149 |
0.27 |
|
|
|
| 4 |
E |
159 |
149 |
0.27 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 1075.5 cm
-1
Scaled (by 0.9326) Zero Point Vibrational Energy (zpe) 1003.0 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.