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Compare vibrational frequencies for two calculations for CH2OH (Hydroxymethyl 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 A A   3705 3582 122.6 1.034   1.067 1.067 0.000 1.000   67.24 51.22 16.02 1.313          
2 A A   3077 3163 -85.4 0.973   1.119 1.120 -0.002 0.998   37.37 21.19 16.19 1.764          
3 A A   2954 3017 -63.5 0.979   1.050 1.049 0.001 1.001   37.18 26.37 10.81 1.410          
4 A A   1462 1459 2.9 1.002   1.160 1.156 0.004 1.004   22.11 11.02 11.09 2.006          
5 A A   1332 1323 8.8 1.007   1.265 1.271 -0.005 0.996   55.91 33.66 22.25 1.661          
6 A A   1156 1158 -1.7 0.998   5.443 5.180 0.264 1.051   120.64 97.57 23.07 1.236          
7 A A   1038 1034 4.1 1.004   1.073 1.079 -0.006 0.994   49.31 56.81 -7.50 0.868          
8 A A   769 742 27.4 1.037   1.286 1.280 0.005 1.004   27.42 46.64 -19.21 0.588          
9 A A   370 435 -64.9 0.851   1.077 1.081 -0.004 0.996   141.85 120.64 21.21 1.176          
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.