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

Compare vibrational frequencies for two calculations for HCONH2CN2H4 (formamide aminomethanimine dimer)

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   3537 3518 18.7 1.005   1.095 1.089 0.005 1.005   107.74 98.99 8.75 1.088
2 A A   3530 3502 27.6 1.008   1.091 1.087 0.004 1.004   106.49 91.09 15.41 1.169
3 A A   3391 3348 42.9 1.013   1.077 1.077 0.000 1.000   2.19 4.62 -2.43 0.474
4 A A   3359 3261 97.9 1.030   1.059 1.064 -0.005 0.995   393.21 631.21 -238.00 0.623
5 A A   3265 3113 151.5 1.049   1.066 1.072 -0.005 0.995   424.33 594.75 -170.41 0.713
6 A A   2945 2955 -10.2 0.997   1.091 1.091 0.001 1.001   78.82 78.93 -0.11 0.999
7 A A   2889 2880 8.8 1.003   1.089 1.088 0.000 1.000   149.62 164.84 -15.22 0.908
8 A A   1766 1723 42.6 1.025   5.067 4.295 0.773 1.180   745.82 490.76 255.06 1.520
9 A A   1706 1684 22.0 1.013   2.357 2.226 0.131 1.059   172.64 94.22 78.42 1.832
10 A A   1647 1608 38.8 1.024   1.359 1.427 -0.067 0.953   24.34 6.59 17.75 3.695
11 A A   1632 1597 34.3 1.021   1.384 1.422 -0.038 0.973   23.94 10.53 13.41 2.274
12 A A   1423 1381 42.0 1.030   1.805 1.967 -0.162 0.918   55.51 30.68 24.83 1.809
13 A A   1407 1376 31.2 1.023   1.289 1.252 0.037 1.029   22.48 9.89 12.59 2.273
14 A A   1326 1328 -2.1 0.998   1.405 1.386 0.019 1.014   41.94 25.02 16.91 1.676
15 A A   1297 1302 -4.8 0.996   2.480 2.725 -0.245 0.910   149.41 91.60 57.82 1.631
16 A A   1126 1115 11.7 1.010   1.217 1.256 -0.039 0.969   90.28 74.62 15.66 1.210
17 A A   1089 1081 8.4 1.008   1.632 1.602 0.030 1.019   17.42 5.11 12.31 3.409
18 A A   1082 1061 21.2 1.020   1.599 1.512 0.087 1.057   0.55 1.48 -0.93 0.372
19 A A   1074 1018 56.6 1.056   1.515 1.335 0.180 1.135   0.66 14.08 -13.42 0.047
20 A A   1068 1001 66.3 1.066   1.469 1.307 0.161 1.123   9.20 0.59 8.61 15.682
21 A A   805 840 -35.1 0.958   1.168 1.251 -0.083 0.934   206.66 124.90 81.76 1.655
22 A A   776 772 3.3 1.004   1.314 1.369 -0.055 0.960   30.50 6.82 23.67 4.470
23 A A   686 730 -43.9 0.940   1.090 1.069 0.021 1.019   160.75 198.79 -38.04 0.809
24 A A   606 606 -0.7 0.999   2.937 3.131 -0.195 0.938   19.01 11.22 7.79 1.695
25 A A   558 557 1.2 1.002   2.577 2.652 -0.075 0.972   9.37 6.95 2.42 1.348
26 A A   435 450 -15.4 0.966   1.165 1.166 -0.001 0.999   145.98 123.90 22.08 1.178
27 A A   341 373 -31.6 0.915   1.173 1.159 0.015 1.013   169.36 145.47 23.89 1.164
28 A A   177 216 -39.4 0.818   3.814 3.831 -0.017 0.996   56.16 65.36 -9.19 0.859
29 A A   147 169 -21.3 0.874   2.479 7.179 -4.700 0.345   4.55 2.21 2.34 2.058
30 A A   138 156 -18.8 0.880   4.854 2.639 2.216 1.840   2.60 5.21 -2.61 0.500
31 A A   130 141 -10.6 0.925   4.541 3.955 0.586 1.148   11.30 4.08 7.21 2.767
32 A A   108 117 -9.0 0.923   2.081 2.115 -0.034 0.984   120.79 95.30 25.49 1.267
33 A A   51 54 -2.6 0.952   5.647 5.495 0.151 1.027   8.81 9.73 -0.92 0.906
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.