Vibrational Frequencies calculated at MP2/6-31G*
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 |
255 |
241 |
0.00 |
3.41 |
0.19 |
0.32 |
2 |
Σu |
1097 |
1034 |
407.39 |
0.00 |
0.00 |
0.00 |
3 |
Πu |
356 |
335 |
26.25 |
0.00 |
0.00 |
0.00 |
3 |
Πu |
356 |
335 |
26.25 |
0.00 |
0.00 |
0.00 |
Unscaled Zero Point Vibrational Energy (zpe) 1031.7 cm
-1
Scaled (by 0.943) Zero Point Vibrational Energy (zpe) 972.9 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.