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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
  symmetry   frequency (cm-1)   reduced mass (amu)   IR Intensity (km mol-1)   Raman Activity (Å4/u)
mode number A B   A B diff. ratio   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 58.19 15.097          
2 A A   3462 3404 57.6 1.017   1.101 1.095 0.006 1.005   5.92 7.84 -1.93 0.754          
3 A A   3448 3374 74.5 1.022   1.077 1.078 -0.001 0.999   75.32 31.46 43.86 2.394          
4 A A   3436 3356 79.1 1.024   1.100 1.077 0.023 1.021   8.46 86.60 -78.14 0.098          
5 A A   3370 3313 56.3 1.017   1.046 1.046 -0.000 1.000   1.48 0.73 0.75 2.034          
6 A A   3352 3292 60.5 1.018   1.047 1.050 -0.003 0.997   3.70 1.95 1.75 1.899          
7 A A   1683 1650 33.3 1.020   1.157 1.164 -0.007 0.994   77.35 61.33 16.01 1.261          
8 A A   1676 1634 41.8 1.026   1.103 1.094 0.009 1.008   36.25 27.50 8.75 1.318          
9 A A   1568 1511 56.9 1.038   1.767 2.137 -0.370 0.827   156.30 116.46 39.84 1.342          
10 A A   1522 1460 62.4 1.043   1.633 1.661 -0.029 0.983   130.69 186.42 -55.72 0.701          
11 A A   1364 1335 28.8 1.022   2.420 1.885 0.535 1.284   120.56 61.34 59.21 1.965          
12 A A   1310 1283 27.0 1.021   1.147 1.142 0.005 1.004   1.59 2.64 -1.05 0.604          
13 A A   1296 1261 34.4 1.027   1.138 1.253 -0.115 0.908   1.43 45.01 -43.58 0.032          
14 A A   1268 1240 27.9 1.023   2.343 2.002 0.342 1.171   140.45 76.02 64.42 1.847          
15 A A   1161 1150 10.7 1.009   3.564 2.799 0.764 1.273   94.82 103.73 -8.91 0.914          
16 A A   1078 1064 13.7 1.013   4.492 2.837 1.655 1.583   62.92 31.24 31.68 2.014          
17 A A   965 944 21.3 1.023   1.586 1.839 -0.253 0.863   188.05 158.80 29.25 1.184          
18 A A   869 876 -7.6 0.991   1.468 1.601 -0.133 0.917   209.43 151.66 57.77 1.381          
19 A A   744 761 -16.2 0.979   4.337 3.488 0.849 1.243   32.08 13.62 18.46 2.356          
20 A A   652 632 20.3 1.032   3.826 1.702 2.124 2.248   36.32 63.01 -26.69 0.576          
21 A A   603 606 -2.4 0.996   1.146 2.349 -1.203 0.488   51.45 18.91 32.54 2.721          
22 A A   574 586 -12.2 0.979   5.416 2.557 2.859 2.118   1.95 52.30 -50.35 0.037          
23 A A   508 536 -28.0 0.948   1.134 1.654 -0.519 0.686   110.21 138.28 -28.07 0.797          
24 A A   460 458 1.6 1.004   7.138 5.070 2.068 1.408   1.79 3.73 -1.94 0.479          
25 A A   316 325 -9.0 0.972   1.123 1.330 -0.207 0.844   92.84 43.63 49.21 2.128          
26 A A   282 268 14.1 1.053   5.146 3.127 2.019 1.646   8.08 24.58 -16.49 0.329          
27 A A   237 230 6.1 1.027   4.769 4.230 0.539 1.127   7.41 4.54 2.87 1.632          
28 A A   187 175 11.9 1.068   1.155 2.357 -1.203 0.490   57.39 13.61 43.78 4.218          
29 A A   143 140 3.2 1.023   3.956 1.619 2.337 2.443   12.80 36.82 -24.02 0.348          
30 A A   50 82 -32.5 0.604   3.890 3.094 0.796 1.257   13.04 38.55 -25.51 0.338          
scaled by     0.8985 0.943
19 08 20 15 07

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.