Vibrational Frequencies calculated at B2PLYP=FULLultrafine/Def2TZVPP
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 |
2082 |
2082 |
377.19 |
86.89 |
0.14 |
0.25 |
2 |
Σ |
543 |
543 |
186.97 |
15.90 |
0.70 |
0.83 |
3 |
Π |
103 |
103 |
2.99 |
7.68 |
0.75 |
0.86 |
3 |
Π |
103 |
103 |
2.99 |
7.68 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 1415.5 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 1415.5 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.