Vibrational Frequencies calculated at QCISD/6-311G**
| 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 |
1447 |
1380 |
247.32 |
|
|
|
| 2 |
A1 |
866 |
827 |
45.96 |
|
|
|
| 3 |
A1 |
479 |
457 |
44.97 |
|
|
|
| 4 |
E |
985 |
940 |
253.70 |
|
|
|
| 4 |
E |
985 |
940 |
253.70 |
|
|
|
| 5 |
E |
464 |
443 |
54.80 |
|
|
|
| 5 |
E |
464 |
443 |
54.80 |
|
|
|
| 6 |
E |
332 |
317 |
0.68 |
|
|
|
| 6 |
E |
332 |
317 |
0.68 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 3177.2 cm
-1
Scaled (by 0.9541) Zero Point Vibrational Energy (zpe) 3031.4 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.