return to home page

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

Compare vibrational frequencies for two calculations for NH2CSNH2 (Thiourea)

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   3556 3508 48.2 1.014   1.106 1.101 0.005 1.005   58.25 30.54 27.70 1.907
2 A A   3441 3387 54.6 1.016   1.049 1.049 -0.000 1.000   34.50 21.92 12.58 1.574
3 A A   1646 1607 38.8 1.024   1.168 1.184 -0.015 0.987   107.48 80.09 27.39 1.342
4 A A   1384 1386 -2.1 0.998   2.588 2.711 -0.124 0.954   374.29 335.05 39.24 1.117
5 A A   1044 1045 -0.8 0.999   2.142 1.839 0.303 1.165   76.42 69.17 7.25 1.105
6 A A   714 755 -40.9 0.946   4.283 5.311 -1.028 0.806   33.36 4.30 29.06 7.762
7 A A   475 552 -76.9 0.861   1.116 1.311 -0.195 0.851   0.13 176.27 -176.14 0.001
8 A A   447 448 -0.9 0.998   3.029 2.280 0.749 1.328   5.25 10.39 -5.14 0.506
9 A A   210 368 -158.0 0.571   1.152 1.130 0.023 1.020   88.36 157.62 -69.25 0.561
10 B B   3555 3508 47.4 1.014   1.104 1.100 0.004 1.004   88.49 60.72 27.77 1.457
11 B B   3434 3382 51.7 1.015   1.047 1.048 -0.000 1.000   108.75 75.14 33.60 1.447
12 B B   1621 1586 35.7 1.023   1.279 1.256 0.023 1.019   274.83 206.05 68.79 1.334
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.