Vibrational Frequencies calculated at MP2=FULL/3-21G
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 |
1347 |
1286 |
544.78 |
0.35 |
0.10 |
0.18 |
2 |
Σ |
420 |
401 |
0.00 |
67.72 |
0.35 |
0.52 |
3 |
Π |
312 |
298 |
12.01 |
0.08 |
0.75 |
0.86 |
3 |
Π |
312 |
298 |
12.01 |
0.08 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 1194.9 cm
-1
Scaled (by 0.9548) Zero Point Vibrational Energy (zpe) 1140.9 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.