Vibrational Frequencies calculated at B2PLYP=FULLultrafine/6-31+G**
Mode Number |
Symmetry |
Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P |
Dep U |
1 |
A' |
2047 |
2047 |
439.05 |
240.60 |
0.52 |
0.68 |
2 |
A' |
879 |
879 |
85.44 |
28.70 |
0.74 |
0.85 |
3 |
A' |
814 |
814 |
141.57 |
8.52 |
0.66 |
0.80 |
Unscaled Zero Point Vibrational Energy (zpe) 1869.7 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 1869.7 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.