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 |
872 |
872 |
98.21 |
7.40 |
0.29 |
0.45 |
2 |
A1 |
339 |
339 |
10.11 |
1.07 |
0.68 |
0.81 |
3 |
B2 |
875 |
875 |
146.02 |
6.08 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 1043.0 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 1043.0 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.