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Compare vibrational frequencies for two calculations for C3H3 (Propargyl radical)


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

scale factors=0.8985, 0.943 2.100 -0.139 0.124 -0.323 2.731 0.305
  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   3262 3373 -111.1 0.967   1.123 1.188 -0.065 0.945   41.59 58.43 0.712
2 A1 A1   2992 3074 -82.2 0.973   1.050 1.051 -0.000 1.000   8.32 1.75 4.765
3 A1 A1   1735 2266 -530.9 0.766   7.327 5.227 1.402   18.57 8.17 2.273
4 A1 A1   1432 1429 3.5 1.002   1.170 1.168 0.002 1.002   0.64 0.02 39.981
5 A1 A1   987 1013 -26.6 0.974   4.176 4.315 0.968   4.06 11.18 0.363
6 B1 B1   594 599 -4.3 0.993   1.340 1.216 1.102   44.92 18.61 2.413
7 B1 B1   395 560 -164.3 0.706   1.135 1.458 0.779   60.19 94.53 0.637
8 B1 B1   360 405 -45.4 0.888   6.372 3.641 1.750   1.03 5.55 0.185
9 B2 B2   3079 3177 -98.1 0.969   1.119 1.120 -0.001 0.999   5.26 0.46 11.418
10 B2 B2   1008 1035 -26.8 0.974   1.415 1.494 -0.079 0.947   1.25 0.36 3.462
11 B2 B2   616 717 -101.9 0.858   1.238 1.246 -0.007 0.994   55.85 54.63 1.022
12 B2 B2   330 386 -56.7 0.853   2.885 2.579 1.118   5.20 5.64 0.922
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.