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Compare vibrational frequencies for two calculations for CDCl3 (trichloromethane-d)


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

scale factors=0.8985, 0.943 1.236 0.586 -0.457 1.782 1.782 -3.709 -3.709 0.217 0.217
  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   2256 3057 -801.0 0.738   2.325 1.089 2.135   0.57 0.03 17.500
2 A1 A1   637 666 -28.8 0.957   8.627 8.042 1.073   9.24 7.05 1.311
3 A1 A1   360 365 -4.9 0.987   20.430 20.887 0.978   0.90 0.51 1.766
4 E E   945 1242 -297.2 0.761   2.865 1.083 2.645   94.33 29.40 3.209
5 E E   945 1242 -297.2 0.761   2.865 1.083 2.645   94.33 29.40 3.209
6 E E   751 776 -25.4 0.967   5.193 8.902 0.583   100.61 148.21 0.679
7 E E   751 776 -25.4 0.967   5.193 8.902 0.583   100.61 148.21 0.679
8 E E   258 261 -2.8 0.989   25.953 25.736 1.008   0.30 0.17 1.754
9 E E   258 261 -2.8 0.989   25.953 25.736 1.008   0.30 0.17 1.754
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.