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Compare vibrational frequencies for two calculations for CH3CSCH3 (Thioacetone)


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 A1 A1   2997 3043 -46.1 0.985   1.100 1.103 -0.002 0.998   4.06 2.37 1.69 1.713          
2 A1 A1   2877 2918 -40.7 0.986   1.041 1.038 0.004 1.003   29.78 13.24 16.54 2.249          
3 A1 A1   1471 1467 4.2 1.003   1.113 1.098 0.015 1.014   0.49 1.40 -0.90 0.352          
4 A1 A1   1399 1375 24.0 1.017   1.213 1.223 -0.010 0.992   3.50 5.71 -2.22 0.612          
5 A1 A1   1277 1285 -8.0 0.994   3.271 3.727 -0.455 0.878   172.56 74.01 98.55 2.332          
6 A1 A1   1002 997 4.4 1.004   1.705 1.652 0.052 1.032   15.81 0.09 15.72 171.317          
7 A1 A1   676 689 -12.4 0.982   4.507 4.460 0.047 1.011   5.52 0.24 5.28 22.999          
8 A1 A1   360 363 -2.3 0.994   2.492 2.434 0.058 1.024   1.08 0.23 0.85 4.653          
9 A2 A2   2914 2982 -68.0 0.977   1.100 1.101 -0.000 1.000   0.00 0.00 0.00            
10 A2 A2   1448 1441 7.4 1.005   1.051 1.053 -0.002 0.998   0.00 0.00 0.00            
11 A2 A2   912 904 8.0 1.009   1.210 1.206 0.003 1.003   0.00 0.00 0.00            
12 A2 A2   71 99 -27.5 0.722   1.019 1.021 -0.002 0.998   0.00 0.00 0.00            
13 B1 B1   2922 2987 -64.7 0.978   1.100 1.100 -0.000 1.000   33.97 16.90 17.07 2.010          
14 B1 B1   1468 1461 7.5 1.005   1.044 1.045 -0.001 0.999   21.36 22.84 -1.48 0.935          
15 B1 B1   1066 1053 12.9 1.012   1.689 1.665 0.024 1.015   0.11 0.03 0.09 3.931          
16 B1 B1   436 424 11.6 1.027   2.253 2.268 -0.015 0.993   0.69 2.58 -1.90 0.265          
17 B1 B1   146 159 -13.3 0.917   1.085 1.090 -0.006 0.995   0.25 0.80 -0.55 0.310          
18 B2 B2   2996 3042 -46.4 0.985   1.099 1.102 -0.003 0.997   12.41 7.04 5.37 1.763          
19 B2 B2   2869 2912 -43.6 0.985   1.041 1.038 0.003 1.003   3.10 2.20 0.90 1.411          
20 B2 B2   1443 1441 2.7 1.002   1.049 1.046 0.003 1.003   5.12 5.30 -0.19 0.965          
21 B2 B2   1390 1364 25.7 1.019   1.301 1.317 -0.016 0.988   9.33 20.21 -10.88 0.462          
22 B2 B2   1185 1188 -3.4 0.997   2.864 3.135 -0.271 0.914   6.79 7.73 -0.94 0.879          
23 B2 B2   918 915 2.8 1.003   1.511 1.443 0.068 1.047   0.41 0.53 -0.11 0.782          
24 B2 B2   375 376 -1.3 0.997   3.816 3.755 0.061 1.016   1.76 0.78 0.98 2.260          
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.