Vibrational Frequencies calculated at B2PLYP=FULLultrafine/6-31G
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 |
1939 |
1939 |
495.09 |
18.63 |
0.25 |
0.40 |
2 |
Σ |
636 |
636 |
2.41 |
15.31 |
0.32 |
0.49 |
3 |
Π |
467 |
467 |
2.17 |
1.88 |
0.75 |
0.86 |
3 |
Π |
467 |
467 |
2.17 |
1.88 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 1754.3 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 1754.3 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.