Vibrational Frequencies calculated at B2PLYP=FULLultrafine/6-31G(2df,p)
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 |
876 |
876 |
3.44 |
146613.70 |
0.34 |
0.50 |
2 |
A1 |
334 |
334 |
13.53 |
118.91 |
0.39 |
0.56 |
3 |
B2 |
981 |
981 |
612.18 |
2846.55 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 1095.2 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 1095.2 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.