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 |
2051 |
1960 |
662.21 |
27.32 |
0.47 |
0.64 |
2 |
Σ |
664 |
635 |
5.25 |
17.23 |
0.19 |
0.32 |
3 |
Π |
476 |
455 |
0.96 |
0.96 |
0.75 |
0.86 |
3 |
Π |
476 |
455 |
0.96 |
0.96 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 1833.0 cm
-1
Scaled (by 0.9558) Zero Point Vibrational Energy (zpe) 1752.0 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.