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 |
3808 |
3589 |
68.18 |
|
|
|
| 2 |
A |
3607 |
3399 |
37.62 |
|
|
|
| 3 |
A |
1683 |
1586 |
101.90 |
|
|
|
| 4 |
A |
1653 |
1558 |
169.99 |
|
|
|
| 5 |
A |
1283 |
1209 |
123.27 |
|
|
|
| 6 |
A |
1144 |
1078 |
105.69 |
|
|
|
| 7 |
A |
686 |
647 |
6.98 |
|
|
|
| 8 |
A |
634 |
597 |
3.89 |
|
|
|
| 9 |
A |
327 |
308 |
340.51 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 7412.7 cm
-1
Scaled (by 0.9423) Zero Point Vibrational Energy (zpe) 6985.0 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.