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 |
3521 |
3363 |
0.64 |
|
|
|
| 2 |
A1 |
2612 |
2494 |
1282.45 |
|
|
|
| 3 |
A1 |
1196 |
1142 |
127.56 |
|
|
|
| 4 |
A1 |
185 |
177 |
16.07 |
|
|
|
| 5 |
E |
3647 |
3484 |
6.24 |
|
|
|
| 5 |
E |
3647 |
3484 |
6.24 |
|
|
|
| 6 |
E |
1678 |
1602 |
20.42 |
|
|
|
| 6 |
E |
1678 |
1602 |
20.42 |
|
|
|
| 7 |
E |
745 |
712 |
68.08 |
|
|
|
| 7 |
E |
745 |
712 |
68.08 |
|
|
|
| 8 |
E |
246 |
235 |
19.55 |
|
|
|
| 8 |
E |
246 |
235 |
19.55 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 10072.6 cm
-1
Scaled (by 0.9551) Zero Point Vibrational Energy (zpe) 9620.4 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.