return to home page Computational Chemistry Comparison and Benchmark DataBase Release 18 (October 2016) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Comparisons > Vibrations > Vibrations > 2 calculations

Compare vibrational frequencies for two calculations for O3 (Ozone)


A = HF/6-31G*
B = MP2/6-31G*

scale factors=0.8985, 0.943
  symmetry   frequency (cm-1)   reduced mass (amu)   IR Intensity (km mol-1)
mode number A B   A B diff. ratio   A B diff. ratio   A B diff. ratio
1 A1 A1   1382 1106 275.3 1.249   15.995 15.995 0.000 1.000   0.30 1.47 0.202
2 A1 A1   763 686 77.4 1.113   15.995 15.995 0.000 1.000   12.04 7.78 1.547
3 B2 B2   1307 2244 -937.0 0.582   15.995 15.995 0.000 1.000   786.18 1482.27 0.530
scaled by     0.8985 0.943

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.