Vibrational Frequencies calculated at B2PLYP=FULL/STO-3G
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 |
2228 |
2228 |
0.37 |
15.04 |
0.21 |
0.34 |
2 |
Σ |
597 |
597 |
3.53 |
6.40 |
0.30 |
0.46 |
3 |
Π |
354 |
354 |
2.85 |
0.41 |
0.75 |
0.86 |
3 |
Π |
354 |
354 |
2.85 |
0.41 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 1766.4 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 1766.4 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.