Vibrational Frequencies calculated at B2PLYP=FULL/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' |
1818 |
1818 |
241.30 |
8.37 |
0.69 |
0.81 |
| 2 |
A' |
852 |
852 |
116.23 |
39.43 |
0.44 |
0.61 |
| 3 |
A' |
541 |
541 |
0.97 |
3.82 |
0.50 |
0.67 |
Unscaled Zero Point Vibrational Energy (zpe) 1605.1 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 1605.1 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.