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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
  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   902 898 3.7 1.004   22.913 23.410 -0.497 0.979   329.13 321.57 7.56 1.024          
2 A1 A1   729 733 -4.2 0.994   19.317 19.092 0.226 1.012   22.26 8.52 13.74 2.613          
3 A1 A1   584 641 -57.0 0.911   19.065 19.011 0.054 1.003   9.76 0.21 9.55 46.692          
4 A1 A1   518 510 7.5 1.015   21.356 21.337 0.020 1.001   123.71 101.73 21.98 1.216          
5 A1 A1   406 402 4.2 1.010   19.042 19.003 0.040 1.002   2.67 0.26 2.41 10.195          
6 A1 A1   280 268 11.7 1.044   19.007 19.003 0.004 1.000   0.10 0.00 0.10 20.938          
7 A2 A2   441 426 15.2 1.036   18.998 18.998 0.000 1.000   0.00 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 0.00            
9 B1 B1   1001 984 17.5 1.018   24.442 24.467 -0.024 0.999   404.94 339.65 65.30 1.192          
10 B1 B1   501 483 17.6 1.036   20.349 20.371 -0.023 0.999   46.09 39.28 6.81 1.173          
11 B1 B1   434 422 11.4 1.027   19.253 19.217 0.036 1.002   2.93 2.17 0.77 1.354          
12 B2 B2   2638 12109 -9470.6 0.218   23.935 23.462 0.473 1.020   119102.10 0.00 119102.10            
13 B2 B2   824 822 2.3 1.003   19.871 20.182 -0.312 0.985   60.38 17.99 42.39 3.357          
14 B2 B2   480 469 11.1 1.024   19.982 19.995 -0.013 0.999   15.96 23.07 -7.11 0.692          
15 B2 B2   208 194 13.3 1.068   19.054 19.065 -0.011 0.999   0.04 0.01 0.03 5.735          
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.