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 |
A |
3279 |
3090 |
8.53 |
|
|
|
| 2 |
A |
1355 |
1277 |
63.55 |
|
|
|
| 3 |
A |
1184 |
1116 |
206.64 |
|
|
|
| 4 |
A |
894 |
843 |
52.08 |
|
|
|
| 5 |
A |
806 |
759 |
27.95 |
|
|
|
| 6 |
A |
413 |
389 |
2.49 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 3965.6 cm
-1
Scaled (by 0.9423) Zero Point Vibrational Energy (zpe) 3736.8 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.