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 |
A' |
1764 |
1764 |
381.39 |
53.66 |
0.54 |
0.70 |
| 2 |
A' |
858 |
858 |
106.78 |
12.79 |
0.64 |
0.78 |
| 3 |
A' |
533 |
533 |
0.97 |
2.38 |
0.59 |
0.74 |
Unscaled Zero Point Vibrational Energy (zpe) 1577.2 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 1577.2 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.