Vibrational Frequencies calculated at B2PLYP=FULL/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 |
3878 |
3717 |
208.39 |
|
|
|
2 |
Σ |
2907 |
2786 |
10.20 |
|
|
|
3 |
Σ |
1818 |
1742 |
28.44 |
|
|
|
4 |
Π |
731 |
701 |
2.73 |
|
|
|
4 |
Π |
731 |
701 |
2.73 |
|
|
|
5 |
Π |
449 |
431 |
104.10 |
|
|
|
5 |
Π |
449 |
431 |
104.10 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 5481.2 cm
-1
Scaled (by 0.9585) Zero Point Vibrational Energy (zpe) 5253.8 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.