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Compare vibrational frequencies for two calculations for C2H3 (vinyl)


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'   3081 3147 -65.8 0.979   1.095 1.111 -0.017 0.985   3.81 1.96 1.85 1.947          
2 A' A'   3032 3086 -53.9 0.983   1.110 1.108 0.001 1.001   12.02 3.95 8.08 3.047          
3 A' A'   2946 2993 -46.8 0.984   1.057 1.063 -0.006 0.995   9.60 2.15 7.45 4.461          
4 A' A'   1468 1753 -284.4 0.838   1.501 5.758 -4.256 0.261   1.50 2.31 -0.81 0.648          
5 A' A'   1265 1382 -117.2 0.915   2.441 1.083 1.357 2.253   3.39 7.83 -4.44 0.433          
6 A' A'   1075 1057 18.1 1.017   1.470 1.507 -0.037 0.976   8.37 11.40 -3.02 0.735          
7 A' A'   745 726 18.4 1.025   1.053 1.054 -0.001 0.999   12.52 21.12 -8.60 0.593          
8 A" A"   861 1004 -143.1 0.857   1.190 1.212 -0.022 0.982   70.31 87.56 -17.25 0.803          
9 A" A"   795 936 -141.1 0.849   1.270 1.272 -0.002 0.999   2.47 10.54 -8.07 0.234          
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.