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Compare vibrational frequencies for two calculations for CHD3 (methane-d3)


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

scale factors=0.8985, 0.943 1.060 1.318 1.273 1.273 0.228 0.228 1.040 1.040
  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   2949 3063 -113.2 0.963   1.085 1.103 -0.018 0.984   30.85 19.69 1.567
2 A1 A1   2070 2933 -862.9 0.706   2.067 1.008 2.051   3.18 0.00  
3 A1 A1   1019 1333 -314.3 0.764   2.496 1.178 2.119   6.21 15.99 0.389
4 E E   2197 3062 -865.3 0.717   2.375 1.103 2.154   18.80 19.70 0.954
5 E E   2197 3062 -865.3 0.717   2.375 1.103 2.154   18.80 19.70 0.954
6 E E   1295 1532 -237.0 0.845   1.236 1.008 1.226   3.88 0.00  
7 E E   1295 1532 -237.0 0.845   1.236 1.008 1.226   3.88 0.00  
8 E E   1041 1333 -291.9 0.781   2.218 1.178 1.883   4.42 15.99 0.276
9 E E   1041 1333 -291.9 0.781   2.218 1.178 1.883   4.42 15.99 0.276
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.