Vibrational Frequencies calculated at B2PLYP=FULL/cc-pVTZ
| Mode Number |
Symmetry |
Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P |
Dep U |
| 1 |
Σg |
886 |
846 |
0.00 |
38.27 |
0.11 |
0.20 |
| 2 |
Σu |
1077 |
1029 |
62.31 |
0.00 |
0.00 |
0.00 |
| 3 |
Πu |
196 |
188 |
31.94 |
0.00 |
0.00 |
0.00 |
| 3 |
Πu |
196 |
188 |
31.94 |
0.00 |
0.00 |
0.00 |
Unscaled Zero Point Vibrational Energy (zpe) 1177.4 cm
-1
Scaled (by 0.9558) Zero Point Vibrational Energy (zpe) 1125.4 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.