Vibrational Frequencies calculated at B2PLYP=FULLultrafine/3-21G
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 |
1979 |
1979 |
427.62 |
16.59 |
0.22 |
0.36 |
2 |
Σ |
638 |
638 |
2.35 |
13.33 |
0.37 |
0.54 |
3 |
Π |
486 |
486 |
1.81 |
2.26 |
0.75 |
0.86 |
3 |
Π |
486 |
486 |
1.81 |
2.26 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 1794.6 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 1794.6 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.