Vibrational Frequencies calculated at B2PLYP=FULL/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 |
816 |
816 |
0.64 |
9.43 |
0.16 |
0.27 |
2 |
A1 |
368 |
368 |
22.64 |
8.26 |
0.72 |
0.84 |
3 |
B2 |
934 |
934 |
6.46 |
19.77 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 1058.5 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 1058.5 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.