Vibrational Frequencies calculated at CCD/6-311G**
| 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 |
898 |
858 |
174.27 |
|
|
|
| 2 |
A1 |
636 |
608 |
10.74 |
|
|
|
| 3 |
A1 |
555 |
530 |
47.06 |
|
|
|
| 4 |
B1 |
458 |
438 |
0.00 |
|
|
|
| 5 |
B2 |
596 |
569 |
0.00 |
|
|
|
| 6 |
B2 |
237 |
227 |
0.00 |
|
|
|
| 7 |
E |
854 |
816 |
498.14 |
|
|
|
| 7 |
E |
854 |
816 |
498.14 |
|
|
|
| 8 |
E |
522 |
498 |
6.36 |
|
|
|
| 8 |
E |
522 |
498 |
6.36 |
|
|
|
| 9 |
E |
355 |
339 |
0.22 |
|
|
|
| 9 |
E |
355 |
339 |
0.22 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 3421.4 cm
-1
Scaled (by 0.9551) Zero Point Vibrational Energy (zpe) 3267.8 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.