Vibrational Frequencies calculated at B2PLYP=FULLultrafine/6-311G**
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 |
326 |
326 |
1.46 |
16.25 |
0.03 |
0.06 |
2 |
A1 |
244 |
244 |
0.98 |
1.92 |
0.44 |
0.61 |
3 |
E |
766 |
766 |
153.46 |
0.47 |
0.75 |
0.86 |
3 |
E |
766 |
766 |
153.47 |
0.47 |
0.75 |
0.86 |
4 |
E |
162 |
162 |
0.01 |
3.75 |
0.75 |
0.86 |
4 |
E |
162 |
162 |
0.01 |
3.75 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 1213.9 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 1213.9 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.