Vibrational Frequencies calculated at B2PLYP=FULL/cc-pVTZ
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 |
3895 |
3723 |
198.11 |
|
|
|
2 |
Σ |
2898 |
2770 |
9.32 |
|
|
|
3 |
Σ |
1827 |
1746 |
32.33 |
|
|
|
4 |
Π |
738 |
705 |
0.84 |
|
|
|
4 |
Π |
738 |
705 |
0.84 |
|
|
|
5 |
Π |
496 |
474 |
118.80 |
|
|
|
5 |
Π |
496 |
474 |
118.80 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 5543.4 cm
-1
Scaled (by 0.9558) Zero Point Vibrational Energy (zpe) 5298.4 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.