Vibrational Frequencies calculated at B2PLYP=FULLultrafine/TZVP
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 |
2225 |
2225 |
12.51 |
80.83 |
0.24 |
0.38 |
2 |
Σ |
580 |
580 |
1.27 |
4.71 |
0.23 |
0.38 |
3 |
Π |
355 |
355 |
1.36 |
1.50 |
0.75 |
0.86 |
3 |
Π |
355 |
355 |
1.36 |
1.50 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 1757.5 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 1757.5 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.