Vibrational Frequencies calculated at B2PLYP=FULL/daug-cc-pVTZ
| 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 |
835 |
835 |
132.39 |
4.68 |
0.52 |
0.69 |
| 2 |
A1 |
333 |
333 |
17.71 |
0.84 |
0.12 |
0.22 |
| 3 |
B2 |
846 |
846 |
177.44 |
6.03 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 1007.1 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 1007.1 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.