Vibrational Frequencies calculated at B2PLYP=FULLultrafine/6-31G**
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 |
2309 |
73.76 |
|
|
|
2 |
A1 |
979 |
979 |
382.83 |
|
|
|
3 |
A1 |
441 |
441 |
40.79 |
|
|
|
4 |
E |
2325 |
2325 |
127.76 |
|
|
|
4 |
E |
2325 |
2325 |
127.78 |
|
|
|
5 |
E |
977 |
977 |
66.49 |
|
|
|
5 |
E |
977 |
977 |
66.49 |
|
|
|
6 |
E |
657 |
657 |
22.16 |
|
|
|
6 |
E |
657 |
657 |
22.16 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 5822.9 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 5822.9 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.