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


A = HF/6-31G*
B = MP2/6-31G*

scale factors=0.8985, 0.943 -0.370 0.535
  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 3419 57.6 1.017   1.080 1.099 -0.019 0.983   62.32 4.13 15.097
2 A A   3462 3404 57.6 1.017   1.101 1.095 0.006 1.005   5.92 7.84 0.754
3 A A   3448 3374 74.5 1.022   1.077 1.078 -0.001 0.999   75.32 31.46 2.394
4 A A   3436 3356 79.1 1.024   1.100 1.077 0.023 1.021   8.46 86.60 0.098
5 A A   3370 3313 56.3 1.017   1.046 1.046 -0.000 1.000   1.48 0.73 2.034
6 A A   3352 3292 60.5 1.018   1.047 1.050 -0.003 0.997   3.70 1.95 1.899
7 A A   1683 1650 33.3 1.020   1.157 1.164 -0.007 0.994   77.35 61.33 1.261
8 A A   1676 1634 41.8 1.026   1.103 1.094 0.009 1.008   36.25 27.50 1.318
9 A A   1568 1511 56.9 1.038   1.767 2.137 0.827   156.30 116.46 1.342
10 A A   1522 1460 62.4 1.043   1.633 1.661 -0.029 0.983   130.69 186.42 0.701
11 A A   1364 1335 28.8 1.022   2.420 1.885 1.284   120.56 61.34 1.965
12 A A   1310 1283 27.0 1.021   1.147 1.142 0.005 1.004   1.59 2.64 0.604
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.