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

Compare vibrational frequencies for two calculations for C4H10O (1-Propanol, 2-methyl-)

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   3707 3567 139.4 1.039   1.067 1.066 0.001 1.001   37.31 21.63 15.68 1.725
2 A A   2941 3023 -82.1 0.973   1.096 1.103 -0.007 0.994   85.25 19.74 65.51 4.319
3 A A   2936 3008 -72.1 0.976   1.102 1.102 0.000 1.000   77.04 27.93 49.11 2.758
4 A A   2932 3005 -73.0 0.976   1.103 1.103 -0.001 0.999   32.01 22.21 9.80 1.441
5 A A   2925 2997 -72.0 0.976   1.099 1.103 -0.004 0.996   56.69 29.97 26.72 1.891
6 A A   2919 2982 -62.9 0.979   1.100 1.099 0.001 1.001   16.24 28.48 -12.25 0.570
7 A A   2878 2926 -48.0 0.984   1.080 1.036 0.044 1.042   33.44 14.45 18.99 2.315
8 A A   2872 2917 -44.6 0.985   1.044 1.036 0.008 1.008   22.97 22.24 0.73 1.033
9 A A   2866 2907 -41.8 0.986   1.040 1.084 -0.043 0.960   34.67 39.77 -5.09 0.872
10 A A   2847 2886 -38.8 0.987   1.072 1.069 0.003 1.003   45.88 44.82 1.06 1.024
11 A A   1495 1490 5.7 1.004   1.065 1.056 0.009 1.009   6.72 7.14 -0.43 0.940
12 A A   1490 1486 3.2 1.002   1.074 1.062 0.012 1.012   3.28 8.65 -5.37 0.379
13 A A   1482 1475 7.8 1.005   1.060 1.065 -0.005 0.995   4.25 3.37 0.87 1.259
14 A A   1475 1469 5.2 1.004   1.047 1.062 -0.015 0.986   3.88 3.24 0.64 1.196
15 A A   1469 1463 5.3 1.004   1.053 1.045 0.008 1.008   0.42 1.04 -0.62 0.407
16 A A   1419 1396 23.1 1.017   1.296 1.269 0.027 1.021   26.65 6.23 20.41 4.274
17 A A   1407 1375 32.7 1.024   1.337 1.359 -0.022 0.984   4.52 10.41 -5.89 0.434
18 A A   1399 1363 36.0 1.026   1.327 1.229 0.097 1.079   13.99 32.36 -18.37 0.432
19 A A   1370 1349 21.9 1.016   1.187 1.267 -0.080 0.937   11.03 1.12 9.91 9.826
20 A A   1349 1328 20.9 1.016   1.372 1.527 -0.154 0.899   9.63 3.38 6.25 2.847
21 A A   1309 1311 -1.6 0.999   1.330 1.581 -0.251 0.841   2.01 3.11 -1.10 0.646
22 A A   1223 1202 21.0 1.017   1.479 1.268 0.211 1.166   19.89 11.55 8.34 1.722
23 A A   1171 1180 -9.1 0.992   1.638 1.818 -0.180 0.901   0.68 3.32 -2.64 0.205
24 A A   1127 1111 16.1 1.014   1.843 1.821 0.022 1.012   4.36 3.00 1.36 1.452
25 A A   1086 1073 12.6 1.012   1.464 1.441 0.023 1.016   71.01 46.28 24.72 1.534
26 A A   1073 1001 72.2 1.072   4.190 2.223 1.968 1.885   77.10 46.54 30.56 1.657
27 A A   941 952 -11.8 0.988   1.477 1.586 -0.109 0.932   0.58 1.63 -1.05 0.355
28 A A   922 929 -7.7 0.992   1.705 2.025 -0.320 0.842   6.92 15.12 -8.19 0.458
29 A A   908 918 -10.2 0.989   1.253 1.213 0.040 1.033   0.11 8.67 -8.56 0.013
30 A A   881 882 -0.9 0.999   1.279 1.267 0.012 1.009   6.44 8.16 -1.72 0.789
31 A A   782 772 9.2 1.012   2.560 3.139 -0.578 0.816   5.96 2.44 3.52 2.439
32 A A   471 581 -109.5 0.812   3.532 2.457 1.075 1.437   6.59 4.04 2.54 1.629
33 A A   404 371 33.2 1.090   1.909 1.738 0.171 1.098   1.00 21.12 -20.11 0.048
34 A A   345 364 -19.6 0.946   2.014 2.072 -0.057 0.972   9.50 0.36 9.14 26.557
35 A A   290 312 -22.0 0.930   1.150 1.160 -0.010 0.991   114.06 102.96 11.10 1.108
36 A A   253 264 -10.6 0.960   2.978 2.080 0.898 1.432   7.65 2.08 5.57 3.681
37 A A   234 241 -6.7 0.972   1.078 1.332 -0.253 0.810   29.80 29.04 0.76 1.026
38 A A   211 219 -7.6 0.965   1.075 1.105 -0.031 0.972   2.28 1.79 0.49 1.273
39 A A   117 118 -0.7 0.994   2.176 2.323 -0.147 0.937   4.67 3.28 1.39 1.424
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.