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

Compare vibrational frequencies for two calculations for C6H12 (Pentane, 3-methylene-)

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   3052 3103 -51.1 0.984   1.116 1.117 -0.000 1.000   27.95 16.83 11.11 1.660
2 ?a ?a   2987 3019 -32.2 0.989   1.063 1.065 -0.003 0.997   16.15 19.49 -3.33 0.829
3 ?a ?a   2946 3018 -72.5 0.976   1.104 1.098 0.006 1.005   71.02 15.90 55.12 4.467
4 ?a ?a   2940 3016 -75.7 0.975   1.103 1.103 0.000 1.000   59.81 30.44 29.36 1.964
5 ?a ?a   2936 3011 -75.7 0.975   1.102 1.103 -0.001 0.999   99.14 46.63 52.52 2.126
6 ?a ?a   2935 3011 -76.1 0.975   1.103 1.103 -0.000 1.000   14.13 5.86 8.27 2.412
7 ?a ?a   2913 2964 -51.2 0.983   1.100 1.103 -0.003 0.997   18.61 19.23 -0.63 0.967
8 ?a ?a   2911 2964 -52.5 0.982   1.098 1.103 -0.005 0.995   6.58 15.10 -8.53 0.436
9 ?a ?a   2884 2929 -45.4 0.984   1.050 1.036 0.014 1.014   29.21 28.98 0.23 1.008
10 ?a ?a   2880 2929 -48.6 0.983   1.039 1.036 0.003 1.003   67.85 17.64 50.21 3.846
11 ?a ?a   2877 2918 -40.7 0.986   1.063 1.061 0.002 1.002   30.29 0.00 30.29 18934.310
12 ?a ?a   2874 2916 -42.1 0.986   1.053 1.061 -0.008 0.992   3.03 32.29 -29.27 0.094
13 ?a ?a   1685 1633 51.5 1.032   4.885 4.985 -0.100 0.980   16.12 5.72 10.40 2.820
14 ?a ?a   1492 1486 6.5 1.004   1.087 1.072 0.015 1.014   0.02 0.86 -0.84 0.028
15 ?a ?a   1484 1478 6.7 1.005   1.090 1.042 0.048 1.046   9.77 0.51 9.26 19.163
16 ?a ?a   1480 1477 2.9 1.002   1.041 1.044 -0.002 0.998   0.40 4.43 -4.02 0.091
17 ?a ?a   1479 1475 3.2 1.002   1.043 1.068 -0.025 0.977   3.29 12.26 -8.96 0.269
18 ?a ?a   1469 1461 7.4 1.005   1.063 1.074 -0.011 0.990   5.39 8.05 -2.66 0.670
19 ?a ?a   1468 1458 10.4 1.007   1.059 1.070 -0.011 0.990   2.69 3.93 -1.25 0.683
20 ?a ?a   1435 1414 21.7 1.015   1.187 1.196 -0.008 0.993   0.95 2.04 -1.08 0.468
21 ?a ?a   1403 1382 21.0 1.015   1.248 1.230 0.018 1.014   2.96 1.54 1.42 1.921
22 ?a ?a   1401 1381 19.8 1.014   1.234 1.244 -0.010 0.992   0.38 5.64 -5.26 0.067
23 ?a ?a   1351 1327 24.6 1.019   1.748 2.063 -0.315 0.847   1.66 0.35 1.31 4.688
24 ?a ?a   1336 1309 26.5 1.020   1.366 1.391 -0.025 0.982   7.80 2.64 5.16 2.958
25 ?a ?a   1294 1276 18.6 1.015   1.384 1.375 0.009 1.007   2.07 1.07 1.00 1.943
26 ?a ?a   1263 1249 13.3 1.011   1.177 1.193 -0.016 0.986   0.28 0.73 -0.45 0.378
27 ?a ?a   1241 1237 4.2 1.003   1.657 1.566 0.091 1.058   2.17 1.04 1.13 2.085
28 ?a ?a   1103 1090 13.4 1.012   1.528 1.539 -0.011 0.993   1.68 2.60 -0.92 0.645
29 ?a ?a   1092 1081 11.1 1.010   1.768 1.748 0.020 1.011   2.86 2.76 0.10 1.034
30 ?a ?a   1054 1051 2.4 1.002   1.590 1.799 -0.210 0.884   0.75 0.63 0.12 1.188
31 ?a ?a   1021 1029 -7.8 0.992   1.508 2.165 -0.657 0.696   0.90 0.75 0.14 1.191
32 ?a ?a   994 993 1.6 1.002   1.806 1.337 0.469 1.351   0.69 3.03 -2.33 0.229
33 ?a ?a   963 984 -20.6 0.979   2.218 1.852 0.366 1.198   0.00 0.00 -0.00 0.067
34 ?a ?a   947 884 63.8 1.072   1.353 1.673 -0.321 0.808   48.98 3.56 45.43 13.775
35 ?a ?a   873 857 17.0 1.020   1.782 1.338 0.444 1.332   2.31 42.66 -40.35 0.054
36 ?a ?a   786 784 1.8 1.002   1.180 1.183 -0.004 0.997   1.86 3.76 -1.90 0.494
37 ?a ?a   765 762 3.5 1.005   1.200 1.197 0.003 1.003   0.98 0.92 0.06 1.066
38 ?a ?a   738 737 0.6 1.001   1.231 1.664 -0.433 0.740   0.01 0.03 -0.02 0.449
39 ?a ?a   693 695 -1.2 0.998   1.961 1.368 0.593 1.433   0.03 0.07 -0.04 0.366
40 ?a ?a   586 561 25.0 1.045   2.581 2.606 -0.025 0.991   7.19 6.83 0.36 1.053
41 ?a ?a   427 439 -11.9 0.973   2.212 2.231 -0.019 0.991   0.46 0.65 -0.19 0.705
42 ?a ?a   419 409 10.0 1.024   2.171 2.147 0.024 1.011   1.97 1.44 0.53 1.366
43 ?a ?a   272 286 -13.1 0.954   1.660 1.609 0.051 1.032   0.17 0.14 0.04 1.257
44 ?a ?a   257 253 4.3 1.017   2.368 2.331 0.037 1.016   0.11 0.03 0.08 3.249
45 ?a ?a   219 235 -16.1 0.931   1.063 1.050 0.013 1.012   0.00 0.00 -0.00 0.074
46 ?a ?a   198 196 2.0 1.010   1.536 1.535 0.001 1.000   0.31 0.46 -0.15 0.670
47 ?a ?a   99 101 -2.3 0.978   1.845 1.937 -0.092 0.953   0.05 0.07 -0.02 0.707
48 ?a ?a   30 60 -29.8 0.500   2.293 2.371 -0.079 0.967   0.01 0.01 -0.01 0.370
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.