Vibrational Frequencies calculated at B2PLYP=FULLultrafine/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 |
A' |
1207 |
1207 |
237.76 |
1.07 |
0.47 |
0.64 |
2 |
A' |
622 |
622 |
15.79 |
15.70 |
0.09 |
0.16 |
3 |
A' |
466 |
466 |
1.27 |
2.52 |
0.52 |
0.68 |
4 |
A' |
288 |
288 |
0.05 |
5.21 |
0.60 |
0.75 |
5 |
A" |
924 |
924 |
326.95 |
2.09 |
0.75 |
0.86 |
6 |
A" |
382 |
382 |
0.24 |
3.09 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 1944.0 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 1944.0 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.