Vibrational Frequencies calculated at QCISD/6-31G**
| 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 |
1392 |
1310 |
191.08 |
|
|
|
| 2 |
A1 |
885 |
834 |
206.70 |
|
|
|
| 3 |
A1 |
632 |
595 |
12.08 |
|
|
|
| 4 |
B1 |
762 |
717 |
16.57 |
|
|
|
| 5 |
B2 |
1842 |
1734 |
462.16 |
|
|
|
| 6 |
B2 |
579 |
545 |
2.69 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 3046.0 cm
-1
Scaled (by 0.9414) Zero Point Vibrational Energy (zpe) 2867.5 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.