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' |
2086 |
2086 |
349.71 |
230.96 |
0.49 |
0.66 |
2 |
A' |
833 |
833 |
67.94 |
17.50 |
0.72 |
0.84 |
3 |
A' |
512 |
512 |
117.09 |
23.70 |
0.39 |
0.56 |
Unscaled Zero Point Vibrational Energy (zpe) 1715.4 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 1715.4 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.