Vibrational Frequencies calculated at B2PLYP=FULLultrafine/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 |
355 |
337 |
0.75 |
15.44 |
0.04 |
0.07 |
2 |
A1 |
243 |
230 |
0.35 |
2.95 |
0.21 |
0.34 |
3 |
E |
750 |
711 |
146.57 |
0.82 |
0.75 |
0.86 |
3 |
E |
750 |
711 |
146.58 |
0.82 |
0.75 |
0.86 |
4 |
E |
164 |
155 |
0.01 |
2.79 |
0.75 |
0.86 |
4 |
E |
164 |
155 |
0.01 |
2.79 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 1212.1 cm
-1
Scaled (by 0.9487) Zero Point Vibrational Energy (zpe) 1150.0 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.