Vibrational Frequencies calculated at B2PLYP=FULLultrafine/Def2TZVPP
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 |
3915 |
3915 |
0.20 |
|
|
|
2 |
Σ |
455 |
455 |
93.28 |
|
|
|
3 |
Π |
368 |
368 |
107.38 |
|
|
|
3 |
Π |
368 |
368 |
107.38 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 2552.6 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 2552.6 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.