Vibrational Frequencies calculated at B2PLYP=FULLultrafine/STO-3G
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 |
3713 |
3713 |
111.29 |
|
|
|
2 |
Σ |
2342 |
2342 |
4.09 |
|
|
|
3 |
Π |
649 |
649 |
3.40 |
|
|
|
3 |
Π |
649 |
649 |
3.40 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 3676.0 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 3676.0 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.