Vibrational Frequencies calculated at TPSSh/6-31G(2df,p)
| 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 |
774 |
747 |
59.68 |
|
|
|
| 2 |
A1 |
345 |
333 |
20.68 |
|
|
|
| 3 |
E |
751 |
724 |
100.26 |
|
|
|
| 3 |
E |
751 |
724 |
100.21 |
|
|
|
| 4 |
E |
271 |
261 |
3.83 |
|
|
|
| 4 |
E |
271 |
261 |
3.82 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 1580.7 cm
-1
Scaled (by 0.965) Zero Point Vibrational Energy (zpe) 1525.4 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.