Vibrational Frequencies calculated at B2PLYP=FULL/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 |
A' |
1862 |
1862 |
176.89 |
7.44 |
0.19 |
0.32 |
2 |
A' |
814 |
814 |
161.57 |
3.22 |
0.34 |
0.51 |
3 |
A' |
547 |
547 |
98.96 |
8.64 |
0.35 |
0.52 |
Unscaled Zero Point Vibrational Energy (zpe) 1611.3 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 1611.3 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.