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III.G.7. (XIII.B.3.) (XIII.D.5.)

Compare vibrational frequencies for two calculations for C3H5Cl3 (Propane, 1,2,3-trichloro-)

A = HF/6-31G*

B = MP2FC/6-31G*

  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 A' A'   3033 3049 -15.9 0.995   1.110 1.110 0.000 1.000   4.34 2.49 1.84 1.741
2 A' A'   3001 3004 -3.0 0.999   1.088 1.086 0.002 1.002   3.51 2.62 0.89 1.340
3 A' A'   2968 2978 -9.8 0.997   1.061 1.061 0.000 1.000   19.15 12.03 7.12 1.591
4 A' A'   1476 1461 15.0 1.010   1.097 1.089 0.008 1.007   4.55 4.96 -0.41 0.917
5 A' A'   1349 1335 14.0 1.010   1.242 1.256 -0.014 0.989   26.87 19.68 7.18 1.365
6 A' A'   1262 1253 9.4 1.008   1.146 1.151 -0.005 0.995   1.27 0.84 0.43 1.513
7 A' A'   1216 1206 10.0 1.008   1.123 1.134 -0.011 0.990   39.21 24.49 14.72 1.601
8 A' A'   1033 1038 -5.1 0.995   1.868 1.933 -0.065 0.966   2.18 2.08 0.10 1.049
9 A' A'   843 857 -14.5 0.983   2.729 2.654 0.075 1.028   14.58 11.69 2.89 1.247
10 A' A'   796 816 -20.6 0.975   4.699 4.665 0.034 1.007   2.01 1.13 0.89 1.786
11 A' A'   693 728 -35.0 0.952   7.948 7.601 0.347 1.046   161.57 88.10 73.48 1.834
12 A' A'   379 382 -3.8 0.990   2.088 2.028 0.060 1.029   0.54 0.15 0.39 3.553
13 A' A'   326 333 -7.0 0.979   17.543 17.920 -0.377 0.979   0.64 0.30 0.34 2.112
14 A' A'   160 163 -2.3 0.986   5.849 5.715 0.135 1.024   8.07 6.65 1.42 1.214
15 A' A'   104 113 -9.6 0.915   9.290 9.625 -0.334 0.965   3.47 2.56 0.91 1.357
16 A" A"   3030 3047 -17.1 0.994   1.110 1.110 -0.000 1.000   0.99 0.48 0.51 2.060
17 A" A"   2966 2978 -12.6 0.996   1.060 1.059 0.001 1.001   0.07 0.04 0.03 1.841
18 A" A"   1459 1444 14.8 1.010   1.091 1.083 0.008 1.008   7.78 9.62 -1.84 0.809
19 A" A"   1376 1351 25.1 1.019   1.416 1.438 -0.022 0.984   0.76 0.10 0.66 7.842
20 A" A"   1298 1286 12.3 1.010   1.146 1.154 -0.007 0.994   6.18 0.98 5.20 6.301
21 A" A"   1153 1143 9.1 1.008   1.043 1.050 -0.006 0.994   0.88 0.59 0.28 1.479
22 A" A"   1077 1099 -21.5 0.980   2.969 2.952 0.017 1.006   0.00 0.06 -0.06 0.005
23 A" A"   849 849 0.7 1.001   1.337 1.337 -0.000 1.000   4.11 5.12 -1.01 0.802
24 A" A"   730 761 -31.0 0.959   6.209 5.827 0.382 1.066   17.44 9.80 7.64 1.780
25 A" A"   254 247 6.6 1.027   5.211 5.989 -0.778 0.870   13.67 9.47 4.20 1.444
26 A" A"   242 243 -0.8 0.997   17.446 12.728 4.718 1.371   0.04 1.94 -1.90 0.020
27 A" A"   16 27 -11.2 0.590   2.701 2.685 0.016 1.006   1.76 1.18 0.58 1.490
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.