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' |
1759 |
1759 |
382.60 |
55.85 |
0.42 |
0.59 |
| 2 |
A' |
871 |
871 |
106.77 |
5.83 |
0.75 |
0.86 |
| 3 |
A' |
532 |
532 |
1.09 |
3.14 |
0.57 |
0.72 |
Unscaled Zero Point Vibrational Energy (zpe) 1580.7 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 1580.7 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.