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 ZnCN (Zinc monocyanide)


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 Σ Σ   2225 3474 -1248.7 0.641   12.799 12.813 -0.014 0.999   18.32 1111.03 -1092.71 0.016          
2 Σ Σ   385 424 -38.7 0.909   16.978 16.954 0.025 1.001   66.77 63.17 3.60 1.057          
3 Π Π   161 37i 198.1 -4.390   12.643 12.644 -0.001 1.000   2.32 4.97 -2.65 0.467          
4 Π Π   161 37i 198.1 -4.390   12.643 12.644 -0.001 1.000   2.32 4.97 -2.65 0.467          
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.