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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 = MP2/6-31G*

scale factors=0.8985, 0.943
  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
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.