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

Compare vibrational frequencies for two calculations for CH2C(CH3)OCH3 (1-Propene, 2-methoxy-)

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   3089 3147 -58.5 0.981   1.119 1.119 -0.000 1.000   13.57 5.37 8.20 2.528
2 A A   3013 3053 -39.7 0.987   1.063 1.060 0.003 1.002   2.64 0.48 2.15 5.466
3 A A   2982 3041 -59.2 0.981   1.102 1.103 -0.001 0.999   40.39 19.67 20.72 2.053
4 A A   2967 3030 -62.7 0.979   1.101 1.102 -0.001 0.999   27.70 13.95 13.75 1.985
5 A A   2933 3001 -68.0 0.977   1.105 1.102 0.003 1.003   49.39 10.81 38.58 4.570
6 A A   2926 2987 -60.8 0.980   1.102 1.107 -0.005 0.995   49.04 42.85 6.19 1.144
7 A A   2883 2928 -45.8 0.984   1.039 1.037 0.002 1.002   51.01 14.54 36.47 3.508
8 A A   2876 2910 -33.6 0.988   1.036 1.033 0.003 1.003   24.94 42.53 -17.59 0.586
9 A A   1702 1651 50.7 1.031   5.323 5.373 -0.050 0.991   117.07 68.12 48.95 1.719
10 A A   1493 1483 9.4 1.006   1.049 1.051 -0.002 0.998   5.90 4.78 1.12 1.233
11 A A   1486 1476 10.6 1.007   1.069 1.060 0.009 1.008   7.05 10.55 -3.51 0.668
12 A A   1474 1464 9.8 1.007   1.089 1.060 0.029 1.028   5.79 10.26 -4.47 0.564
13 A A   1466 1453 13.2 1.009   1.107 1.051 0.057 1.054   0.97 7.29 -6.33 0.132
14 A A   1459 1441 18.0 1.013   1.054 1.158 -0.104 0.910   6.43 0.99 5.44 6.510
15 A A   1419 1392 26.5 1.019   1.312 1.315 -0.003 0.998   10.10 12.55 -2.45 0.805
16 A A   1394 1366 27.6 1.020   1.223 1.196 0.028 1.023   35.67 17.81 17.87 2.003
17 A A   1287 1260 26.5 1.021   2.948 3.213 -0.264 0.918   189.34 155.25 34.09 1.220
18 A A   1193 1164 29.0 1.025   1.448 1.408 0.040 1.028   1.09 0.30 0.79 3.690
19 A A   1161 1133 27.4 1.024   1.271 1.262 0.010 1.008   7.57 2.94 4.63 2.575
20 A A   1116 1076 40.1 1.037   4.777 4.905 -0.128 0.974   140.83 95.08 45.75 1.481
21 A A   1057 1035 21.8 1.021   1.533 1.467 0.066 1.045   3.60 1.72 1.88 2.094
22 A A   1008 989 19.5 1.020   1.427 1.447 -0.020 0.986   3.24 3.72 -0.48 0.872
23 A A   919 900 18.1 1.020   1.777 1.754 0.023 1.013   15.97 4.67 11.29 3.416
24 A A   908 783 124.9 1.159   1.349 1.797 -0.448 0.751   57.80 49.49 8.32 1.168
25 A A   793 782 11.1 1.014   2.665 2.049 0.616 1.301   10.90 19.38 -8.47 0.563
26 A A   744 721 23.4 1.032   1.341 1.204 0.137 1.114   3.30 2.99 0.31 1.105
27 A A   537 508 28.3 1.056   2.156 2.493 -0.337 0.865   4.02 4.46 -0.45 0.900
28 A A   460 445 14.8 1.033   3.013 2.784 0.230 1.083   8.86 5.15 3.72 1.722
29 A A   401 394 6.8 1.017   2.245 2.225 0.020 1.009   0.79 0.67 0.12 1.182
30 A A   288 299 -11.7 0.961   2.167 2.005 0.162 1.081   1.75 1.29 0.46 1.356
31 A A   214 230 -15.7 0.932   1.228 1.247 -0.020 0.984   2.12 1.52 0.60 1.395
32 A A   167 187 -20.3 0.892   1.055 1.050 0.004 1.004   1.28 1.12 0.17 1.150
33 A A   59 79 -19.6 0.751   2.527 2.814 -0.287 0.898   7.48 7.67 -0.19 0.975
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.