Vibrational Frequencies calculated at CCD/aug-cc-pVTZ
| 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 |
3050 |
2918 |
0.00 |
|
|
|
| 2 |
E |
1586 |
1518 |
0.00 |
|
|
|
| 2 |
E |
1586 |
1518 |
0.00 |
|
|
|
| 3 |
T2 |
3170 |
3034 |
20.75 |
|
|
|
| 3 |
T2 |
3170 |
3034 |
20.75 |
|
|
|
| 3 |
T2 |
3170 |
3034 |
20.75 |
|
|
|
| 4 |
T2 |
1365 |
1306 |
9.97 |
|
|
|
| 4 |
T2 |
1365 |
1306 |
9.97 |
|
|
|
| 4 |
T2 |
1365 |
1306 |
9.97 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 9913.5 cm
-1
Scaled (by 0.957) Zero Point Vibrational Energy (zpe) 9487.2 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.