Vibrational Frequencies calculated at MP2=FULL/Def2TZVPP
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 |
241 |
241 |
0.00 |
4.33 |
0.11 |
0.20 |
2 |
Σu |
1007 |
1007 |
412.07 |
0.00 |
0.00 |
0.00 |
3 |
Πu |
215 |
215 |
28.46 |
0.00 |
0.00 |
0.00 |
3 |
Πu |
215 |
215 |
28.46 |
0.00 |
0.00 |
0.00 |
Unscaled Zero Point Vibrational Energy (zpe) 838.4 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 838.4 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.