Vibrational Frequencies calculated at MP2/cc-pVDZ
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 |
247 |
235 |
0.00 |
3.68 |
0.20 |
0.33 |
2 |
Σu |
1032 |
983 |
418.32 |
0.00 |
0.00 |
0.00 |
3 |
Πu |
211 |
201 |
27.28 |
0.00 |
0.00 |
0.00 |
3 |
Πu |
211 |
201 |
27.28 |
0.00 |
0.00 |
0.00 |
Unscaled Zero Point Vibrational Energy (zpe) 850.4 cm
-1
Scaled (by 0.9525) Zero Point Vibrational Energy (zpe) 810.0 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.