Vibrational Frequencies calculated at B2PLYP=FULL/6-31G
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 |
3909 |
3909 |
169.89 |
|
|
|
2 |
Σ |
2945 |
2945 |
12.02 |
|
|
|
3 |
Σ |
1808 |
1808 |
22.16 |
|
|
|
4 |
Π |
744 |
744 |
1.83 |
|
|
|
4 |
Π |
744 |
744 |
1.83 |
|
|
|
5 |
Π |
581 |
581 |
172.74 |
|
|
|
5 |
Π |
581 |
581 |
172.74 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 5655.9 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 5655.9 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.