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Compare vibrational frequencies for two calculations for H2CN (Dihydrogen cyanide radical)


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 A1 A1   2908 2920 -12.7 0.996   1.047 1.058 -0.011 0.989   0.22 0.00 0.21 47.956          
2 A1 A1   1473 1959 -486.5 0.752   1.770 8.939 -7.169 0.198   12.22 13.28 -1.06 0.920          
3 A1 A1   1292 1376 -83.9 0.939   2.099 1.065 1.035 1.972   0.02 17.04 -17.01 0.001          
4 B1 B1   928 1106 -178.2 0.839   1.345 1.362 -0.017 0.988   31.84 32.23 -0.39 0.988          
5 B2 B2   2983 2984 -1.0 1.000   1.116 1.113 0.003 1.003   16.39 11.27 5.12 1.454          
6 B2 B2   964 929 34.9 1.038   1.326 1.353 -0.027 0.980   15.05 7.11 7.94 2.117          
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.