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Compare vibrational frequencies for two calculations for SiC2 (Silicon dicarbide)


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   1790 1658 131.9 1.080   12.002 12.001 0.001 1.000   45.44 8.76 36.68 5.186   37.19 18.79 18.40 1.979
2 A1 A1   763 792 -29.3 0.963   16.294 16.296 -0.002 1.000   183.11 133.65 49.46 1.370   31.48 35.83 -4.34 0.879
3 B2 B2   304i 150 -453.7 -2.027   12.656 12.690 -0.034 0.997   72.63 121.40 -48.77 0.598   8.12 10.03 -1.91 0.810
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.