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Compare vibrational frequencies for two calculations for PF6 (Hexafluorophosphate neutral)


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

scale factors=0.8985, 0.943 -0.497 0.226 0.473
  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 A1 A1   902 898 3.7 1.004   22.913 23.410 0.979   329.13 321.57 1.024
2 A1 A1   729 733 -4.2 0.994   19.317 19.092 1.012   22.26 8.52 2.613
3 A1 A1   584 641 -57.0 0.911   19.065 19.011 0.054 1.003   9.76 0.21 46.692
4 A1 A1   518 510 7.5 1.015   21.356 21.337 0.020 1.001   123.71 101.73 1.216
5 A1 A1   406 402 4.2 1.010   19.042 19.003 0.040 1.002   2.67 0.26 10.195
6 A1 A1   280 268 11.7 1.044   19.007 19.003 0.004 1.000   0.10 0.00 20.938
7 A2 A2   441 426 15.2 1.036   18.998 18.998 0.000 1.000   0.00 0.00  
8 A2 A2   297 294 2.9 1.010   18.998 18.998 0.000 1.000   0.00 0.00  
9 B1 B1   1001 984 17.5 1.018   24.442 24.467 -0.024 0.999   404.94 339.65 1.192
10 B1 B1   501 483 17.6 1.036   20.349 20.371 -0.023 0.999   46.09 39.28 1.173
11 B1 B1   434 422 11.4 1.027   19.253 19.217 0.036 1.002   2.93 2.17 1.354
12 B2 B2   2638 12109 -9470.6 0.218   23.935 23.462 1.020   119102.10 0.00  
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.