Vibrational Frequencies calculated at CCD/6-31+G**
| 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 |
1273 |
1200 |
184.08 |
|
|
|
| 2 |
A1 |
843 |
794 |
143.36 |
|
|
|
| 3 |
A1 |
537 |
506 |
34.35 |
|
|
|
| 4 |
A1 |
367 |
346 |
0.01 |
|
|
|
| 5 |
A2 |
362 |
341 |
0.00 |
|
|
|
| 6 |
B1 |
878 |
827 |
271.51 |
|
|
|
| 7 |
B1 |
519 |
489 |
28.70 |
|
|
|
| 8 |
B2 |
1509 |
1422 |
314.97 |
|
|
|
| 9 |
B2 |
524 |
494 |
41.11 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 3406.1 cm
-1
Scaled (by 0.9423) Zero Point Vibrational Energy (zpe) 3209.6 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.