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 |
1275 |
1200 |
498.23 |
|
|
|
| 2 |
A1 |
709 |
668 |
31.58 |
|
|
|
| 3 |
A1 |
434 |
408 |
7.71 |
|
|
|
| 4 |
B1 |
611 |
576 |
61.19 |
|
|
|
| 5 |
B2 |
1472 |
1385 |
330.75 |
|
|
|
| 6 |
B2 |
355 |
334 |
3.99 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 2427.7 cm
-1
Scaled (by 0.9414) Zero Point Vibrational Energy (zpe) 2285.5 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.