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 |
928 |
870 |
152.57 |
|
|
|
| 2 |
A1 |
684 |
641 |
8.43 |
|
|
|
| 3 |
A1 |
545 |
511 |
38.94 |
|
|
|
| 4 |
B1 |
454 |
425 |
0.00 |
|
|
|
| 5 |
B2 |
647 |
607 |
0.00 |
|
|
|
| 6 |
B2 |
233 |
218 |
0.00 |
|
|
|
| 7 |
E |
929 |
871 |
443.56 |
|
|
|
| 7 |
E |
929 |
871 |
443.56 |
|
|
|
| 8 |
E |
512 |
480 |
8.58 |
|
|
|
| 8 |
E |
512 |
480 |
8.58 |
|
|
|
| 9 |
E |
350 |
329 |
0.37 |
|
|
|
| 9 |
E |
350 |
329 |
0.37 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 3536.8 cm
-1
Scaled (by 0.9376) Zero Point Vibrational Energy (zpe) 3316.1 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.