Vibrational Frequencies calculated at B2PLYP=FULLultrafine/daug-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 |
2267 |
2267 |
371.31 |
7.06 |
0.14 |
0.25 |
2 |
Σ |
1304 |
1304 |
41.80 |
25.57 |
0.15 |
0.26 |
3 |
Π |
598 |
598 |
3.60 |
0.03 |
0.75 |
0.86 |
3 |
Π |
598 |
598 |
3.60 |
0.03 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 2383.7 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 2383.7 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.