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 |
A' |
1906 |
1906 |
219.63 |
8.13 |
0.28 |
0.43 |
| 2 |
A' |
781 |
781 |
160.68 |
3.98 |
0.40 |
0.57 |
| 3 |
A' |
504 |
504 |
110.61 |
10.36 |
0.42 |
0.59 |
Unscaled Zero Point Vibrational Energy (zpe) 1595.4 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 1595.4 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.