Vibrational Frequencies calculated at B2PLYP=FULL/aug-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 |
2084 |
2000 |
691.95 |
24.89 |
0.70 |
0.83 |
2 |
Σ |
874 |
839 |
7.89 |
28.93 |
0.10 |
0.18 |
3 |
Π |
524 |
503 |
1.56 |
0.31 |
0.75 |
0.86 |
3 |
Π |
524 |
503 |
1.56 |
0.31 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 2003.3 cm
-1
Scaled (by 0.9594) Zero Point Vibrational Energy (zpe) 1922.0 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.