Vibrational Frequencies calculated at B2PLYP=FULL/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 |
798 |
757 |
2.61 |
0.00 |
0.33 |
0.50 |
2 |
A1 |
302 |
286 |
15.72 |
63272.46 |
0.34 |
0.50 |
3 |
B2 |
4922 |
4668 |
0.00 |
0.00 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 3010.8 cm
-1
Scaled (by 0.9484) Zero Point Vibrational Energy (zpe) 2855.5 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.