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 |
862 |
862 |
8.04 |
468287.10 |
0.33 |
0.50 |
2 |
A1 |
402 |
402 |
21.59 |
1208.66 |
0.31 |
0.47 |
3 |
B2 |
994 |
994 |
630.20 |
2422.96 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 1129.2 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 1129.2 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.