Vibrational Frequencies calculated at QCISD/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 |
3494 |
3332 |
6.90 |
|
|
|
| 2 |
A1 |
1372 |
1309 |
44.07 |
|
|
|
| 3 |
A1 |
627 |
598 |
5.72 |
|
|
|
| 4 |
E |
3595 |
3428 |
71.01 |
|
|
|
| 4 |
E |
3595 |
3428 |
71.02 |
|
|
|
| 5 |
E |
1684 |
1606 |
29.96 |
|
|
|
| 5 |
E |
1684 |
1606 |
29.96 |
|
|
|
| 6 |
E |
866 |
826 |
14.67 |
|
|
|
| 6 |
E |
866 |
826 |
14.67 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 8891.2 cm
-1
Scaled (by 0.9537) Zero Point Vibrational Energy (zpe) 8479.6 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.