Vibrational Frequencies calculated at B2PLYP=FULL/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 |
Σ |
2172 |
2172 |
103.79 |
70.55 |
0.10 |
0.18 |
2 |
Σ |
460 |
460 |
163.35 |
17.43 |
0.70 |
0.83 |
3 |
Π |
148 |
148 |
6.38 |
8.50 |
0.75 |
0.86 |
3 |
Π |
148 |
148 |
6.38 |
8.50 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 1464.0 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 1464.0 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.