Vibrational Frequencies calculated at CCSD/6-311+G(3df,2p)
| 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 |
3496 |
3297 |
7.09 |
|
|
|
| 2 |
A1 |
1374 |
1295 |
44.57 |
|
|
|
| 3 |
A1 |
629 |
593 |
5.73 |
|
|
|
| 4 |
E |
3597 |
3393 |
71.49 |
|
|
|
| 4 |
E |
3597 |
3393 |
71.50 |
|
|
|
| 5 |
E |
1684 |
1588 |
30.09 |
|
|
|
| 5 |
E |
1684 |
1588 |
30.09 |
|
|
|
| 6 |
E |
868 |
818 |
14.75 |
|
|
|
| 6 |
E |
868 |
818 |
14.75 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 8898.6 cm
-1
Scaled (by 0.9431) Zero Point Vibrational Energy (zpe) 8392.3 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.