Vibrational Frequencies calculated at B2PLYP=FULLultrafine/6-311G**
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 |
4026 |
4026 |
36.17 |
|
|
|
2 |
Σ |
999 |
999 |
113.49 |
|
|
|
3 |
Π |
380 |
380 |
148.60 |
|
|
|
3 |
Π |
380 |
380 |
148.60 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 2892.9 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 2892.9 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.