Vibrational Frequencies calculated at B2PLYP=FULLultrafine/3-21G*
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 |
2140 |
2140 |
115.97 |
47.48 |
0.11 |
0.20 |
2 |
Σ |
506 |
506 |
130.73 |
18.26 |
0.71 |
0.83 |
3 |
Π |
300 |
300 |
6.27 |
9.97 |
0.75 |
0.86 |
3 |
Π |
300 |
300 |
6.27 |
9.97 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 1623.3 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 1623.3 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.