Vibrational Frequencies calculated at CCD/aug-cc-pVDZ
| 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 |
3038 |
2930 |
0.00 |
|
|
|
| 2 |
E |
1546 |
1491 |
0.00 |
|
|
|
| 2 |
E |
1546 |
1491 |
0.00 |
|
|
|
| 3 |
T2 |
3167 |
3055 |
24.39 |
|
|
|
| 3 |
T2 |
3167 |
3055 |
24.39 |
|
|
|
| 3 |
T2 |
3167 |
3055 |
24.39 |
|
|
|
| 4 |
T2 |
1332 |
1284 |
7.89 |
|
|
|
| 4 |
T2 |
1332 |
1284 |
7.89 |
|
|
|
| 4 |
T2 |
1332 |
1284 |
7.89 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 9813.6 cm
-1
Scaled (by 0.9645) Zero Point Vibrational Energy (zpe) 9465.2 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.