Vibrational Frequencies calculated at CCD/6-31+G**
| 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 |
469 |
442 |
0.93 |
|
|
|
| 2 |
A1 |
229 |
216 |
0.37 |
|
|
|
| 3 |
E |
606 |
571 |
16.14 |
|
|
|
| 3 |
E |
606 |
571 |
16.15 |
|
|
|
| 4 |
E |
166 |
156 |
0.23 |
|
|
|
| 4 |
E |
166 |
156 |
0.23 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 1121.1 cm
-1
Scaled (by 0.9423) Zero Point Vibrational Energy (zpe) 1056.4 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.