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 |
3698 |
3698 |
9.37 |
|
|
|
2 |
Σ |
1134 |
1134 |
43.13 |
|
|
|
3 |
Π |
449 |
449 |
198.95 |
|
|
|
3 |
Π |
449 |
449 |
198.95 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 2864.2 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 2864.2 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.