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 |
A' |
1796 |
1796 |
308.61 |
27.38 |
0.43 |
0.60 |
2 |
A' |
858 |
858 |
89.75 |
6.31 |
0.75 |
0.86 |
3 |
A' |
531 |
531 |
1.69 |
1.95 |
0.65 |
0.79 |
Unscaled Zero Point Vibrational Energy (zpe) 1592.6 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 1592.6 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.