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 |
Σg |
245 |
245 |
0.00 |
5.65 |
0.07 |
0.13 |
2 |
Σu |
1015 |
1015 |
403.61 |
0.00 |
0.00 |
0.00 |
3 |
Πu |
215 |
215 |
25.12 |
0.00 |
0.00 |
0.00 |
3 |
Πu |
215 |
215 |
25.12 |
0.00 |
0.00 |
0.00 |
Unscaled Zero Point Vibrational Energy (zpe) 845.0 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 845.0 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.