Vibrational Frequencies calculated at CCD/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 |
432 |
405 |
25.20 |
|
|
|
| 2 |
A1 |
212 |
199 |
4.08 |
|
|
|
| 3 |
E |
413 |
387 |
91.82 |
|
|
|
| 3 |
E |
413 |
387 |
91.82 |
|
|
|
| 4 |
E |
172 |
161 |
1.10 |
|
|
|
| 4 |
E |
172 |
161 |
1.10 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 906.4 cm
-1
Scaled (by 0.9376) Zero Point Vibrational Energy (zpe) 849.9 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.