Vibrational Frequencies calculated at B2PLYP=FULL/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 |
3944 |
3740 |
43.04 |
|
|
|
2 |
Σ |
1008 |
956 |
95.94 |
|
|
|
3 |
Π |
267 |
253 |
149.16 |
|
|
|
3 |
Π |
267 |
253 |
149.16 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 2743.0 cm
-1
Scaled (by 0.9484) Zero Point Vibrational Energy (zpe) 2601.5 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.