Vibrational Frequencies calculated at B2PLYP=FULLultrafine/3-21G
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 |
3396 |
3396 |
15.81 |
|
|
|
2 |
A1 |
1356 |
1356 |
79.83 |
|
|
|
3 |
A1 |
593 |
593 |
8.61 |
|
|
|
4 |
E |
3505 |
3505 |
59.89 |
|
|
|
4 |
E |
3505 |
3505 |
59.89 |
|
|
|
5 |
E |
1748 |
1748 |
46.56 |
|
|
|
5 |
E |
1748 |
1748 |
46.56 |
|
|
|
6 |
E |
835 |
835 |
53.95 |
|
|
|
6 |
E |
835 |
835 |
53.95 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 8760.7 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 8760.7 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.