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 |
A1 |
261 |
261 |
0.85 |
20.38 |
0.09 |
0.16 |
2 |
A1 |
228 |
228 |
3.98 |
1.31 |
0.11 |
0.20 |
3 |
E |
763 |
763 |
144.42 |
0.68 |
0.75 |
0.86 |
3 |
E |
763 |
763 |
144.41 |
0.68 |
0.75 |
0.86 |
4 |
E |
155 |
155 |
0.03 |
5.36 |
0.75 |
0.86 |
4 |
E |
155 |
155 |
0.03 |
5.36 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 1161.7 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 1161.7 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.