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' |
3779 |
3779 |
85.59 |
93.41 |
0.27 |
0.42 |
2 |
A' |
1198 |
1198 |
52.04 |
8.22 |
0.56 |
0.72 |
3 |
A' |
843 |
843 |
49.21 |
20.63 |
0.32 |
0.49 |
Unscaled Zero Point Vibrational Energy (zpe) 2909.5 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 2909.5 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.