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 |
2166 |
2166 |
9.88 |
|
|
|
| 2 |
Σ |
944 |
944 |
89.58 |
|
|
|
| 3 |
Π |
219 |
219 |
1.53 |
|
|
|
| 3 |
Π |
219 |
219 |
1.53 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 1774.1 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 1774.1 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.