Vibrational Frequencies calculated at QCISD/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 |
A1 |
3512 |
3320 |
14.11 |
|
|
|
| 2 |
A1 |
1413 |
1336 |
23.90 |
|
|
|
| 3 |
A1 |
590 |
558 |
14.84 |
|
|
|
| 4 |
E |
3625 |
3427 |
73.97 |
|
|
|
| 4 |
E |
3625 |
3427 |
73.97 |
|
|
|
| 5 |
E |
1683 |
1592 |
31.14 |
|
|
|
| 5 |
E |
1683 |
1592 |
31.14 |
|
|
|
| 6 |
E |
855 |
808 |
32.39 |
|
|
|
| 6 |
E |
855 |
808 |
32.39 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 8920.1 cm
-1
Scaled (by 0.9454) Zero Point Vibrational Energy (zpe) 8433.0 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.