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 FHF- (Hydrogen difluoride anion)


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 Σg Σg   602 589 13.6 1.023   18.998 18.998 0.000 1.000   0.00 0.00 0.00            
2 Σu Σu   1225 1515 -290.1 0.808   1.033 1.033 0.000 1.000   3073.70 2681.59 392.11 1.146          
3 Πu Πu   1230 1168 61.3 1.052   1.033 1.033 0.000 1.000   160.17 130.01 30.16 1.232          
4 Πu Πu   1230 1168 61.3 1.052   1.033 1.033 0.000 1.000   160.17 130.01 30.16 1.232          
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.