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Compare vibrational frequencies for two calculations for CuCH3 (monomethyl copper)


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   2846 2921 -74.8 0.974   1.034 1.033 0.001 1.001   66.07 3.38 62.69 19.548          
2 A1 A1   1204 1234 -29.7 0.976   1.237 1.304 -0.067 0.948   62.07 110.42 -48.34 0.562          
3 A1 A1   514 683 -168.2 0.754   4.103 3.511 0.592 1.168   44.88 38.76 6.12 1.158          
4 E E   2898 3004 -105.9 0.965   1.098 1.100 -0.002 0.999   26.54 1.11 25.43 23.837          
5 E E   2898 3004 -105.9 0.965   1.098 1.100 -0.002 0.999   26.54 1.11 25.43 23.837          
6 E E   1425 1391 34.3 1.025   1.061 1.064 -0.003 0.997   2.12 0.47 1.65 4.543          
7 E E   1425 1391 34.3 1.025   1.061 1.064 -0.003 0.997   2.12 0.47 1.65 4.543          
8 E E   602 690 -87.8 0.873   1.172 1.173 -0.002 0.999   120.93 79.44 41.49 1.522          
9 E E   602 690 -87.8 0.873   1.172 1.173 -0.002 0.999   120.93 79.44 41.49 1.522          
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.