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Compare vibrational frequencies for two calculations for O3H+ (protonated 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)   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'   3430 2967 462.9 1.156   1.071 1.080 -0.009 0.992   441.50 446.49 -4.99 0.989          
2 A' A'   1779 1878 -98.8 0.947   8.803 9.916 -1.113 0.888   2.92 904.45 -901.54 0.003          
3 A' A'   1447 1337 110.1 1.082   1.226 1.308 -0.082 0.937   144.26 140.67 3.58 1.025          
4 A' A'   862 690 171.9 1.249   11.893 11.682 0.211 1.018   27.35 62.59 -35.24 0.437          
5 A' A'   652 553 99.0 1.179   8.490 4.642 3.849 1.829   6.49 25.31 -18.83 0.256          
6 A" A"   406 877 -470.7 0.463   1.163 1.311 -0.148 0.887   201.06 185.44 15.62 1.084          
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.