Vibrational Frequencies calculated at MP2/SDD
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 |
233 |
225 |
0.00 |
4.09 |
0.23 |
0.37 |
2 |
Σu |
999 |
964 |
403.05 |
0.00 |
0.00 |
0.00 |
3 |
Πu |
215 |
207 |
36.29 |
0.00 |
0.00 |
0.00 |
3 |
Πu |
215 |
207 |
36.29 |
0.00 |
0.00 |
0.00 |
Unscaled Zero Point Vibrational Energy (zpe) 830.5 cm
-1
Scaled (by 0.9653) Zero Point Vibrational Energy (zpe) 801.7 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.