Vibrational Frequencies calculated at MP2/cc-pVTZ
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 |
3.71 |
0.13 |
0.22 |
2 |
Σu |
1031 |
979 |
411.71 |
0.00 |
0.00 |
0.00 |
3 |
Πu |
208 |
197 |
28.46 |
0.00 |
0.00 |
0.00 |
3 |
Πu |
208 |
197 |
28.46 |
0.00 |
0.00 |
0.00 |
Unscaled Zero Point Vibrational Energy (zpe) 846.9 cm
-1
Scaled (by 0.9495) Zero Point Vibrational Energy (zpe) 804.2 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.