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Compare vibrational frequencies for two calculations for CD3F (methylfluoride-d3)


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

scale factors=0.8985, 0.943 1.080 2.869 -3.505 1.296 1.296 1.163 1.163 1.283 1.283
  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   2080 2937 -857.8 0.708   2.108 1.028 2.051   27.22 25.99 1.047
2 A1 A1   1171 1468 -297.2 0.798   4.029 1.161 3.472   78.63 8.51 9.234
3 A1 A1   985 1043 -57.4 0.945   3.685 7.189 0.513   55.50 85.84 0.647
4 E E   2212 3032 -819.2 0.730   2.404 1.109 2.169   39.78 39.78 1.000
5 E E   2212 3032 -819.2 0.730   2.404 1.109 2.169   39.78 39.78 1.000
6 E E   1079 1477 -398.5 0.730   2.220 1.057 2.101   0.03 1.45 0.020
7 E E   1079 1477 -398.5 0.730   2.220 1.057 2.101   0.03 1.45 0.020
8 E E   903 1155 -252.0 0.782   2.526 1.243 2.032   3.86 0.84 4.596
9 E E   903 1155 -252.0 0.782   2.526 1.243 2.032   3.86 0.84 4.596
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.