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 |
4009 |
4009 |
10.81 |
|
|
|
2 |
Σ |
1345 |
1345 |
10.17 |
|
|
|
3 |
Π |
762 |
762 |
36.74 |
|
|
|
3 |
Π |
762 |
762 |
36.74 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 3439.5 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 3439.5 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.