Vibrational Frequencies calculated at B2PLYP=FULLultrafine/daug-cc-pVDZ
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 |
2059 |
2059 |
379.06 |
99.05 |
0.11 |
0.20 |
2 |
Σ |
510 |
510 |
198.06 |
17.84 |
0.63 |
0.78 |
3 |
Π |
96 |
96 |
2.15 |
6.07 |
0.75 |
0.86 |
3 |
Π |
96 |
96 |
2.15 |
6.07 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 1380.1 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 1380.1 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.