Vibrational Frequencies calculated at QCISD/cc-pVDZ
| 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 |
901 |
864 |
157.19 |
|
|
|
| 2 |
A1 |
646 |
620 |
6.10 |
|
|
|
| 3 |
A1 |
531 |
510 |
39.56 |
|
|
|
| 4 |
B1 |
436 |
418 |
0.00 |
|
|
|
| 5 |
B2 |
623 |
598 |
0.00 |
|
|
|
| 6 |
B2 |
231 |
222 |
0.00 |
|
|
|
| 7 |
E |
884 |
848 |
434.46 |
|
|
|
| 7 |
E |
884 |
848 |
434.46 |
|
|
|
| 8 |
E |
495 |
475 |
6.78 |
|
|
|
| 8 |
E |
495 |
475 |
6.78 |
|
|
|
| 9 |
E |
341 |
328 |
0.18 |
|
|
|
| 9 |
E |
341 |
328 |
0.18 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 3404.7 cm
-1
Scaled (by 0.9594) Zero Point Vibrational Energy (zpe) 3266.5 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.