Vibrational Frequencies calculated at B2PLYP=FULLultrafine/3-21G
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' |
891 |
891 |
6.79 |
27.96 |
0.39 |
0.56 |
2 |
A' |
543 |
543 |
9.74 |
5.47 |
0.46 |
0.63 |
3 |
A' |
278 |
278 |
12.15 |
8.01 |
0.75 |
0.85 |
Unscaled Zero Point Vibrational Energy (zpe) 856.1 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 856.1 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.