Vibrational Frequencies calculated at CCD/cc-pCVTZ
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 |
3188 |
3188 |
35.32 |
|
|
|
2 |
A1 |
1189 |
1189 |
107.78 |
|
|
|
3 |
A1 |
726 |
726 |
15.53 |
|
|
|
4 |
E |
1454 |
1454 |
69.78 |
|
|
|
4 |
E |
1454 |
1454 |
69.78 |
|
|
|
5 |
E |
1236 |
1236 |
259.99 |
|
|
|
5 |
E |
1236 |
1236 |
259.99 |
|
|
|
6 |
E |
526 |
526 |
3.25 |
|
|
|
6 |
E |
526 |
526 |
3.25 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 5767.3 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 5767.3 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.