Vibrational Frequencies calculated at B2PLYP=FULLultrafine/6-31+G**
| Mode Number |
Symmetry |
Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P |
Dep U |
| 1 |
Σ |
3914 |
3914 |
197.80 |
|
|
|
| 2 |
Σ |
2930 |
2930 |
14.60 |
|
|
|
| 3 |
Σ |
1823 |
1823 |
42.85 |
|
|
|
| 4 |
Π |
742 |
742 |
2.46 |
|
|
|
| 4 |
Π |
742 |
742 |
2.46 |
|
|
|
| 5 |
Π |
510 |
510 |
142.81 |
|
|
|
| 5 |
Π |
510 |
510 |
142.81 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 5585.3 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 5585.3 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.