Vibrational Frequencies calculated at B2PLYP=FULL/6-311G*
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 |
3892 |
3892 |
173.80 |
|
|
|
2 |
Σ |
2893 |
2893 |
11.40 |
|
|
|
3 |
Σ |
1824 |
1824 |
29.69 |
|
|
|
4 |
Π |
746 |
746 |
2.01 |
|
|
|
4 |
Π |
746 |
746 |
2.01 |
|
|
|
5 |
Π |
438 |
438 |
149.76 |
|
|
|
5 |
Π |
438 |
438 |
149.76 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 5488.5 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 5488.5 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.