Vibrational Frequencies calculated at MP2/CEP-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 |
Σ |
1904 |
1807 |
291.98 |
139.84 |
0.34 |
0.51 |
2 |
Σ |
1030 |
978 |
10.41 |
10.82 |
0.28 |
0.44 |
3 |
Π |
377 |
358 |
0.97 |
0.00 |
0.75 |
0.86 |
3 |
Π |
377 |
358 |
0.97 |
0.00 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 1844.1 cm
-1
Scaled (by 0.9494) Zero Point Vibrational Energy (zpe) 1750.7 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.