Vibrational Frequencies calculated at B2PLYP=FULL/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 |
A1 |
2309 |
2196 |
75.70 |
|
|
|
2 |
A1 |
968 |
921 |
407.53 |
|
|
|
3 |
A1 |
434 |
413 |
45.94 |
|
|
|
4 |
E |
2326 |
2212 |
120.15 |
|
|
|
4 |
E |
2326 |
2212 |
120.15 |
|
|
|
5 |
E |
977 |
929 |
67.59 |
|
|
|
5 |
E |
977 |
929 |
67.59 |
|
|
|
6 |
E |
647 |
615 |
19.43 |
|
|
|
6 |
E |
647 |
615 |
19.43 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 5805.4 cm
-1
Scaled (by 0.951) Zero Point Vibrational Energy (zpe) 5520.9 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.