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

Compare vibrational frequencies for two calculations for C6H5CHCH2 (Styrene)

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   3072 3120 -47.7 0.985   1.116 1.117 -0.001 0.999   22.25 11.55 10.70 1.926
2 A A   3046 3061 -15.2 0.995   1.098 1.100 -0.001 0.999   11.80 13.25 -1.45 0.890
3 A A   3038 3052 -13.6 0.996   1.095 1.095 0.000 1.000   46.78 26.35 20.43 1.775
4 A A   3028 3045 -16.7 0.995   1.093 1.091 0.002 1.002   34.54 8.14 26.41 4.245
5 A A   3018 3037 -18.8 0.994   1.089 1.083 0.007 1.006   0.79 1.52 -0.73 0.521
6 A A   3012 3034 -22.1 0.993   1.087 1.072 0.015 1.014   10.87 1.26 9.61 8.645
7 A A   3006 3028 -22.4 0.993   1.077 1.087 -0.010 0.991   4.77 7.38 -2.62 0.646
8 A A   2992 3015 -23.3 0.992   1.076 1.084 -0.008 0.993   13.52 11.53 1.99 1.173
9 A A   1678 1617 60.4 1.037   4.231 4.323 -0.092 0.979   7.06 3.35 3.70 2.105
10 A A   1626 1582 43.6 1.028   5.152 5.574 -0.423 0.924   4.36 1.70 2.66 2.564
11 A A   1598 1557 40.6 1.026   4.883 5.308 -0.425 0.920   4.01 2.00 2.02 2.009
12 A A   1502 1467 34.7 1.024   2.164 2.248 -0.084 0.963   15.80 11.51 4.29 1.372
13 A A   1454 1424 30.9 1.022   1.846 1.934 -0.088 0.955   4.56 3.38 1.19 1.351
14 A A   1426 1405 20.2 1.014   1.351 1.584 -0.233 0.853   6.44 4.95 1.49 1.301
15 A A   1334 1379 -44.9 0.967   1.291 4.540 -3.249 0.284   1.56 2.58 -1.02 0.604
16 A A   1303 1297 5.7 1.004   1.355 1.267 0.087 1.069   1.42 1.46 -0.03 0.976
17 A A   1213 1270 -57.0 0.955   1.895 1.438 0.458 1.318   2.86 1.59 1.27 1.800
18 A A   1178 1188 -9.7 0.992   2.031 2.338 -0.307 0.869   0.42 1.79 -1.36 0.236
19 A A   1173 1164 8.8 1.008   1.146 1.125 0.021 1.019   0.01 0.09 -0.08 0.142
20 A A   1100 1146 -46.6 0.959   2.097 1.068 1.029 1.963   2.10 0.03 2.07 67.340
21 A A   1069 1068 1.4 1.001   1.753 1.564 0.189 1.120   2.08 3.63 -1.54 0.575
22 A A   1027 1015 12.2 1.012   1.389 1.713 -0.324 0.811   8.12 0.24 7.88 33.533
23 A A   1025 997 28.0 1.028   1.332 1.906 -0.575 0.699   6.44 5.75 0.69 1.119
24 A A   1009 966 43.0 1.045   1.791 1.713 0.078 1.046   2.64 12.25 -9.61 0.215
25 A A   1008 963 44.8 1.047   1.494 1.985 -0.491 0.753   1.31 9.26 -7.95 0.141
26 A A   987 865 121.4 1.140   1.371 1.341 0.030 1.022   0.06 38.25 -38.18 0.002
27 A A   978 840 137.9 1.164   5.644 1.121 4.523 5.037   0.33 0.26 0.07 1.267
28 A A   958 834 124.1 1.149   1.349 1.278 0.071 1.055   49.42 0.07 49.35 675.142
29 A A   934 813 121.0 1.149   1.420 1.226 0.194 1.158   4.66 0.33 4.33 14.251
30 A A   857 784 72.5 1.092   1.252 1.252 0.001 1.001   0.10 0.09 0.01 1.142
31 A A   788 753 35.0 1.047   1.837 3.792 -1.955 0.484   43.80 0.14 43.67 319.039
32 A A   754 701 53.6 1.076   3.945 1.388 2.557 2.842   1.33 67.25 -65.91 0.020
33 A A   702 640 62.0 1.097   1.450 1.550 -0.099 0.936   35.60 9.09 26.51 3.916
34 A A   645 597 48.1 1.081   2.042 6.194 -4.151 0.330   0.22 0.06 0.16 3.893
35 A A   611 537 74.0 1.138   6.332 3.219 3.113 1.967   0.03 3.76 -3.73 0.009
36 A A   542 466 75.4 1.162   3.187 7.656 -4.470 0.416   6.15 0.18 5.97 33.637
37 A A   453 436 16.5 1.038   3.027 4.431 -1.404 0.683   5.81 3.85 1.96 1.509
38 A A   414 386 28.0 1.073   3.313 2.917 0.397 1.136   1.25 1.73 -0.49 0.720
39 A A   408 374 34.1 1.091   2.909 3.394 -0.484 0.857   0.13 0.12 0.01 1.116
40 A A   227 221 5.9 1.027   2.888 2.715 0.173 1.064   0.93 0.99 -0.06 0.935
41 A A   194 181 13.0 1.072   2.572 2.609 -0.037 0.986   1.39 0.97 0.42 1.434
42 A A   52 78 -25.5 0.673   2.367 2.548 -0.181 0.929   0.09 0.13 -0.05 0.652
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.