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 |
A' |
2084 |
2084 |
339.56 |
188.49 |
0.47 |
0.64 |
2 |
A' |
835 |
835 |
64.89 |
21.42 |
0.75 |
0.86 |
3 |
A' |
520 |
520 |
110.16 |
22.58 |
0.43 |
0.60 |
Unscaled Zero Point Vibrational Energy (zpe) 1719.0 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 1719.0 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.