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 |
A1 |
843 |
843 |
56.70 |
10.14 |
0.18 |
0.30 |
| 2 |
A1 |
323 |
323 |
6.27 |
1.81 |
0.70 |
0.82 |
| 3 |
B2 |
836 |
836 |
113.47 |
6.70 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 1001.0 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 1001.0 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.