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' |
2720 |
2720 |
89.20 |
147.32 |
0.33 |
0.50 |
| 2 |
A' |
1908 |
1908 |
59.45 |
13.44 |
0.41 |
0.59 |
| 3 |
A' |
1140 |
1140 |
33.96 |
14.29 |
0.74 |
0.85 |
Unscaled Zero Point Vibrational Energy (zpe) 2883.9 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 2883.9 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.