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' |
3785 |
3566 |
164.66 |
|
|
|
| 2 |
A' |
2351 |
2216 |
891.61 |
|
|
|
| 3 |
A' |
1353 |
1275 |
0.27 |
|
|
|
| 4 |
A' |
783 |
738 |
251.99 |
|
|
|
| 5 |
A' |
562 |
529 |
109.59 |
|
|
|
| 6 |
A" |
618 |
583 |
2.89 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 4726.0 cm
-1
Scaled (by 0.9423) Zero Point Vibrational Energy (zpe) 4453.3 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.