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 |
4028 |
4028 |
50.49 |
|
|
|
2 |
Σ |
944 |
944 |
174.00 |
|
|
|
3 |
Π |
399 |
399 |
180.94 |
|
|
|
3 |
Π |
399 |
399 |
180.94 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 2884.5 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 2884.5 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.