Vibrational Frequencies calculated at B2PLYP=FULL/6-31G(2df,p)
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 |
3546 |
3546 |
96.88 |
|
|
|
2 |
Σ |
2179 |
2179 |
13.92 |
|
|
|
3 |
Σ |
641 |
641 |
1.13 |
|
|
|
4 |
Π |
656 |
656 |
42.51 |
|
|
|
4 |
Π |
656 |
656 |
42.51 |
|
|
|
5 |
Π |
358 |
358 |
4.94 |
|
|
|
5 |
Π |
358 |
358 |
4.94 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 4197.1 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 4197.1 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.