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Compare vibrational frequencies for two calculations for HSO3 (Hydroxysulfonyl 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   3584 3472 112.7 1.032   1.066 1.066 -0.000 1.000   161.12 130.42 30.70 1.235          
2 A A   1204 1368 -163.7 0.880   2.891 10.713 -7.822 0.270   215.44 480.84 -265.40 0.448          
3 A A   1117 1098 19.1 1.017   1.810 1.237 0.573 1.463   44.10 131.38 -87.28 0.336          
4 A A   822 1078 -255.2 0.763   16.579 11.978 4.600 1.384   241.57 62.86 178.71 3.843          
5 A A   680 734 -54.2 0.926   13.298 16.510 -3.211 0.805   52.87 169.03 -116.16 0.313          
6 A A   447 511 -64.1 0.875   3.300 19.629 -16.330 0.168   73.86 44.94 28.91 1.643          
7 A A   435 396 39.1 1.099   5.741 2.497 3.244 2.299   122.19 61.48 60.71 1.988          
8 A A   326 390 -63.9 0.836   4.667 13.890 -9.223 0.336   15.04 16.04 -1.00 0.938          
9 A A   271 272 -0.6 0.998   1.967 1.526 0.441 1.289   51.29 95.40 -44.11 0.538          
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.