return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) 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 NSO (sulfinyl amidogen)


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)   Raman Activity (Å4/u)
mode number A B   A B diff. ratio   A B diff. ratio   A B diff. ratio   A B diff. ratio
1 A' A'   1029 1211 -182.9 0.849   19.344 19.796 -0.453 0.977   4.93 284.17 -279.24 0.017   206.01 482.87 -276.85 0.427
2 A' A'   669 1025 -355.7 0.653   16.065 15.364 0.701 1.046   8.81 197.10 -188.29 0.045   11.69 317.81 -306.12 0.037
3 A' A'   365 267 98.3 1.369   17.881 18.907 -1.026 0.946   25.10 48.63 -23.53 0.516   6.75 19.25 -12.51 0.350
scaled by     0.8985 0.943
19 08 20 15 07

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.