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 |
A1 |
830 |
830 |
134.63 |
10.07 |
0.43 |
0.60 |
| 2 |
A1 |
336 |
336 |
9.59 |
1.09 |
0.64 |
0.78 |
| 3 |
B2 |
815 |
815 |
201.92 |
7.76 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 990.0 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 990.0 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.