Vibrational Frequencies calculated at B2PLYP=FULL/aug-cc-pVDZ
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 |
3868 |
3721 |
196.81 |
|
|
|
2 |
Σ |
2896 |
2786 |
11.78 |
|
|
|
3 |
Σ |
1803 |
1734 |
45.31 |
|
|
|
4 |
Π |
743 |
715 |
1.53 |
|
|
|
4 |
Π |
743 |
715 |
1.53 |
|
|
|
5 |
Π |
462 |
444 |
116.58 |
|
|
|
5 |
Π |
462 |
444 |
116.59 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 5488.6 cm
-1
Scaled (by 0.9618) Zero Point Vibrational Energy (zpe) 5279.0 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.