Vibrational Frequencies calculated at MP2=FULL/6-311G**
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 |
249 |
236 |
0.00 |
3.33 |
0.18 |
0.30 |
2 |
Σu |
1041 |
987 |
429.71 |
0.00 |
0.00 |
0.00 |
3 |
Πu |
217 |
206 |
29.23 |
0.00 |
0.00 |
0.00 |
3 |
Πu |
217 |
206 |
29.23 |
0.00 |
0.00 |
0.00 |
Unscaled Zero Point Vibrational Energy (zpe) 862.3 cm
-1
Scaled (by 0.9486) Zero Point Vibrational Energy (zpe) 818.0 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.