Vibrational Frequencies calculated at B2PLYP=FULLultrafine/Def2TZVPP
| 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' |
1901 |
1901 |
239.27 |
9.52 |
0.21 |
0.35 |
| 2 |
A' |
772 |
772 |
175.32 |
3.55 |
0.42 |
0.59 |
| 3 |
A' |
510 |
510 |
128.49 |
11.05 |
0.39 |
0.56 |
Unscaled Zero Point Vibrational Energy (zpe) 1591.7 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 1591.7 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.