Vibrational Frequencies calculated at B2PLYP=FULL/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 |
A1 |
662 |
662 |
37.45 |
10.11 |
0.16 |
0.28 |
| 2 |
A1 |
244 |
244 |
6.36 |
1.98 |
0.71 |
0.83 |
| 3 |
B2 |
642 |
642 |
73.29 |
6.86 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 773.8 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 773.8 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.