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 |
726 |
700 |
46.95 |
|
|
|
| 2 |
A1 |
542 |
522 |
0.03 |
|
|
|
| 3 |
A1 |
402 |
387 |
42.06 |
|
|
|
| 4 |
A1 |
98 |
94 |
0.69 |
|
|
|
| 5 |
A2 |
370 |
357 |
0.00 |
|
|
|
| 6 |
B1 |
776 |
748 |
68.62 |
|
|
|
| 7 |
B1 |
298 |
287 |
22.15 |
|
|
|
| 8 |
B2 |
785 |
757 |
304.62 |
|
|
|
| 9 |
B2 |
403 |
388 |
8.95 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 2199.9 cm
-1
Scaled (by 0.9636) Zero Point Vibrational Energy (zpe) 2119.8 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.