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 |
2845 |
2845 |
19.15 |
72.88 |
0.23 |
0.37 |
2 |
Σ |
1177 |
1177 |
41.35 |
87.32 |
0.08 |
0.14 |
3 |
Π |
720 |
720 |
0.03 |
0.95 |
0.75 |
0.86 |
3 |
Π |
720 |
720 |
0.03 |
0.95 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 2731.1 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 2731.1 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.