Vibrational Frequencies calculated at B2PLYP=FULL/6-311+G(3df,2p)
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' |
2048 |
2048 |
278.31 |
206.26 |
0.41 |
0.58 |
2 |
A' |
822 |
822 |
48.96 |
6.72 |
0.35 |
0.52 |
3 |
A' |
514 |
514 |
105.05 |
17.38 |
0.30 |
0.46 |
Unscaled Zero Point Vibrational Energy (zpe) 1692.1 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 1692.1 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.