Vibrational Frequencies calculated at B2PLYP=FULL/6-311G*
| 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 |
2054 |
2054 |
647.19 |
25.21 |
0.43 |
0.60 |
| 2 |
Σ |
656 |
656 |
5.03 |
15.94 |
0.24 |
0.39 |
| 3 |
Π |
468 |
468 |
1.51 |
0.93 |
0.75 |
0.86 |
| 3 |
Π |
468 |
468 |
1.51 |
0.93 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 1822.8 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 1822.8 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.