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 |
1845 |
1783 |
114.52 |
52.38 |
0.11 |
0.19 |
2 |
Σ |
421 |
407 |
156.61 |
24.56 |
0.71 |
0.83 |
3 |
Π |
180 |
174 |
2.61 |
7.07 |
0.75 |
0.86 |
3 |
Π |
180 |
174 |
2.61 |
7.07 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 1313.2 cm
-1
Scaled (by 0.9663) Zero Point Vibrational Energy (zpe) 1269.0 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.