Vibrational Frequencies calculated at CCD/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 |
940 |
902 |
121.17 |
|
|
|
| 2 |
A1 |
703 |
675 |
43.39 |
|
|
|
| 3 |
A1 |
379 |
363 |
32.30 |
|
|
|
| 4 |
A1 |
255 |
245 |
0.17 |
|
|
|
| 5 |
A2 |
245 |
235 |
0.00 |
|
|
|
| 6 |
B1 |
763 |
732 |
123.13 |
|
|
|
| 7 |
B1 |
339 |
325 |
31.68 |
|
|
|
| 8 |
B2 |
1055 |
1012 |
126.64 |
|
|
|
| 9 |
B2 |
371 |
356 |
35.04 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 2525.1 cm
-1
Scaled (by 0.9595) Zero Point Vibrational Energy (zpe) 2422.9 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.