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

Compare vibrational frequencies for two calculations for CH6N4S (Carbonothioic dihydrazide)

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   3476 3418 57.9 1.017   1.080 1.099 -0.019 0.983   62.32 4.11 58.22 15.181
2 A A   3462 3404 57.5 1.017   1.101 1.095 0.006 1.005   5.92 7.83 -1.92 0.755
3 A A   3448 3374 74.3 1.022   1.077 1.078 -0.001 0.999   75.32 31.49 43.83 2.392
4 A A   3436 3357 78.5 1.023   1.100 1.077 0.023 1.021   8.46 87.27 -78.81 0.097
5 A A   3370 3313 56.3 1.017   1.046 1.046 -0.000 1.000   1.48 0.74 0.74 1.997
6 A A   3352 3292 60.1 1.018   1.047 1.050 -0.003 0.998   3.70 1.95 1.75 1.900
7 A A   1683 1650 33.2 1.020   1.157 1.165 -0.007 0.994   77.35 61.57 15.78 1.256
8 A A   1676 1634 41.8 1.026   1.103 1.094 0.009 1.008   36.25 27.54 8.71 1.316
9 A A   1568 1511 56.6 1.037   1.767 2.141 -0.374 0.825   156.30 116.75 39.55 1.339
10 A A   1522 1460 62.5 1.043   1.633 1.660 -0.027 0.984   130.69 186.35 -55.66 0.701
11 A A   1364 1335 28.8 1.022   2.420 1.882 0.538 1.286   120.56 61.69 58.86 1.954
12 A A   1310 1283 27.1 1.021   1.147 1.142 0.005 1.005   1.59 2.33 -0.74 0.684
13 A A   1296 1261 34.4 1.027   1.138 1.253 -0.115 0.908   1.43 44.96 -43.53 0.032
14 A A   1268 1240 28.0 1.023   2.343 2.005 0.338 1.169   140.45 75.91 64.53 1.850
15 A A   1161 1150 10.8 1.009   3.564 2.798 0.766 1.274   94.82 103.96 -9.14 0.912
16 A A   1078 1064 13.6 1.013   4.492 2.840 1.652 1.582   62.92 31.37 31.54 2.005
17 A A   965 944 21.1 1.022   1.586 1.839 -0.252 0.863   188.05 159.16 28.89 1.182
18 A A   869 876 -7.7 0.991   1.468 1.601 -0.133 0.917   209.43 151.41 58.02 1.383
19 A A   744 760 -16.2 0.979   4.337 3.504 0.833 1.238   32.08 13.41 18.67 2.392
20 A A   652 632 20.7 1.033   3.826 1.699 2.127 2.252   36.32 63.39 -27.08 0.573
21 A A   603 605 -1.9 0.997   1.146 2.522 -1.376 0.454   51.45 17.17 34.28 2.996
22 A A   574 585 -11.5 0.980   5.416 2.388 3.028 2.268   1.95 51.85 -49.91 0.038
23 A A   508 536 -28.4 0.947   1.134 1.651 -0.516 0.687   110.21 138.53 -28.31 0.796
24 A A   460 458 1.9 1.004   7.138 5.046 2.092 1.414   1.79 3.87 -2.09 0.461
25 A A   316 324 -8.7 0.973   1.123 1.329 -0.206 0.845   92.84 43.59 49.26 2.130
26 A A   282 268 14.1 1.052   5.146 3.128 2.018 1.645   8.08 24.48 -16.40 0.330
27 A A   237 230 6.3 1.027   4.769 4.265 0.504 1.118   7.41 4.66 2.74 1.589
28 A A   187 175 12.0 1.069   1.155 2.306 -1.151 0.501   57.39 14.35 43.04 4.000
29 A A   143 139 3.7 1.026   3.956 1.648 2.308 2.401   12.80 35.59 -22.79 0.360
30 A A   50 80 -30.1 0.622   3.890 3.073 0.817 1.266   13.04 38.38 -25.34 0.340
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.