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Compare vibrational frequencies for two calculations for C5H9NO2 (Proline)


A = HF/6-31G*
B = MP2/6-31G*

scale factors=0.8985, 0.943 0.342
  symmetry   frequency (cm-1)   reduced mass (amu)   IR Intensity (km mol-1)
mode number A B   A B diff. ratio   A B diff. ratio   A B diff. ratio
1 A A   3641 3475 165.8 1.048   1.065 1.064 0.001 1.001   123.65 76.93 1.607
2 A A   3419 3349 70.1 1.021   1.076 1.074 0.001 1.001   8.82 6.21 1.420
3 A A   2981 3027 -46.4 0.985   1.103 1.106 -0.003 0.997   22.96 14.89 1.542
4 A A   2947 3007 -60.3 0.980   1.102 1.108 -0.006 0.995   43.43 10.35 4.197
5 A A   2934 2980 -46.0 0.985   1.089 1.093 -0.004 0.996   28.80 29.00 0.993
6 A A   2931 2970 -38.5 0.987   1.073 1.063 0.010 1.009   59.80 21.79 2.744
7 A A   2908 2956 -47.7 0.984   1.063 1.061 0.002 1.002   30.90 17.67 1.749
8 A A   2894 2927 -32.9 0.989   1.085 1.085 -0.000 1.000   24.17 13.46 1.795
9 A A   2818 2855 -37.0 0.987   1.075 1.072 0.004 1.003   82.66 57.04 1.449
10 A A   1819 1732 87.0 1.050   10.335 9.993 1.034   341.32 182.40 1.871
11 A A   1512 1497 15.4 1.010   1.109 1.102 0.007 1.006   2.00 0.82 2.454
12 A A   1493 1480 12.7 1.009   1.102 1.092 0.010 1.009   2.47 6.69 0.369
scaled by     0.8985 0.943

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.