Vibrational Frequencies calculated at B2PLYP=FULLultrafine/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 |
3896 |
3896 |
202.83 |
|
|
|
2 |
Σ |
2903 |
2903 |
8.72 |
|
|
|
3 |
Σ |
1825 |
1825 |
29.58 |
|
|
|
4 |
Π |
745 |
745 |
1.31 |
|
|
|
4 |
Π |
745 |
745 |
1.31 |
|
|
|
5 |
Π |
452 |
452 |
132.20 |
|
|
|
5 |
Π |
452 |
452 |
132.20 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 5509.4 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 5509.4 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.