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 |
A1 |
822 |
822 |
75.79 |
|
|
|
2 |
A1 |
398 |
398 |
67.99 |
|
|
|
3 |
E |
951 |
951 |
185.52 |
|
|
|
3 |
E |
951 |
951 |
185.51 |
|
|
|
4 |
E |
284 |
284 |
13.02 |
|
|
|
4 |
E |
284 |
284 |
13.02 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 1845.5 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 1845.5 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.