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

Compare vibrational frequencies for two calculations for C5H10O (3-Pentanone)

A = HF/6-31G*

B = MP2FC/6-31G*

  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 A1 A1   2950 3027 -77.6 0.974   1.101 1.103 -0.002 0.998          
2 A1 A1   2894 2944 -50.5 0.983   1.039 1.036 0.003 1.003          
3 A1 A1   2875 2917 -41.9 0.986   1.062 1.062 -0.000 1.000          
4 A1 A1   1807 1676 130.1 1.078   11.510 9.693 1.817 1.187          
5 A1 A1   1476 1473 3.4 1.002   1.053 1.049 0.003 1.003          
6 A1 A1   1452 1443 8.8 1.006   1.095 1.100 -0.005 0.996          
7 A1 A1   1411 1390 21.0 1.015   1.267 1.261 0.006 1.005          
8 A1 A1   1354 1318 35.6 1.027   1.453 1.529 -0.075 0.951          
9 A1 A1   1091 1088 3.9 1.004   1.999 2.301 -0.302 0.869          
10 A1 A1   980 994 -13.9 0.986   2.007 1.738 0.269 1.154          
11 A1 A1   762 761 0.3 1.000   2.761 2.762 -0.001 1.000          
12 A1 A1   389 396 -6.9 0.983   3.467 3.439 0.028 1.008          
13 A1 A1   187 190 -2.7 0.986   2.921 2.915 0.006 1.002          
14 A2 A2   2964 3037 -73.2 0.976   1.104 1.104 0.000 1.000   0.00 0.00 0.00  
15 A2 A2   2888 2950 -61.8 0.979   1.101 1.101 0.000 1.000   0.00 0.00 0.00  
16 A2 A2   1473 1470 2.9 1.002   1.040 1.041 -0.001 0.999   0.00 0.00 0.00  
17 A2 A2   1245 1229 15.9 1.013   1.209 1.231 -0.021 0.983   0.00 0.00 0.00  
18 A2 A2   989 976 12.8 1.013   1.202 1.181 0.021 1.018   0.00 0.00 0.00  
19 A2 A2   699 700 -1.2 0.998   1.205 1.205 0.000 1.000   0.00 0.00 0.00  
20 A2 A2   218 214 3.5 1.016   1.096 1.099 -0.003 0.997   0.00 0.00 0.00  
21 A2 A2   25 29 -4.4 0.849   1.586 1.580 0.006 1.004   0.00 0.00 0.00  
22 B1 B1   2964 3037 -72.9 0.976   1.104 1.104 0.000 1.000          
23 B1 B1   2900 2959 -58.8 0.980   1.102 1.101 0.001 1.000          
24 B1 B1   1473 1470 2.9 1.002   1.040 1.041 -0.001 0.999          
25 B1 B1   1288 1264 23.9 1.019   1.169 1.171 -0.001 0.999          
26 B1 B1   1130 1111 18.8 1.017   1.928 1.866 0.062 1.033          
27 B1 B1   803 796 6.1 1.008   1.293 1.286 0.007 1.005          
28 B1 B1   455 442 13.5 1.031   1.849 1.914 -0.065 0.966          
29 B1 B1   202 198 4.4 1.022   1.095 1.095 0.001 1.001          
30 B1 B1   59 62 -2.3 0.963   2.924 2.925 -0.001 1.000          
31 B2 B2   2949 3027 -77.8 0.974   1.102 1.103 -0.002 0.998          
32 B2 B2   2893 2944 -51.1 0.983   1.038 1.036 0.002 1.002          
33 B2 B2   2865 2910 -44.7 0.985   1.061 1.062 -0.000 1.000          
34 B2 B2   1477 1473 4.2 1.003   1.068 1.055 0.013 1.013          
35 B2 B2   1442 1433 9.2 1.006   1.084 1.082 0.002 1.002          
36 B2 B2   1412 1389 22.6 1.016   1.385 1.275 0.109 1.086          
37 B2 B2   1386 1357 29.3 1.022   1.720 2.126 -0.406 0.809          
38 B2 B2   1116 1112 3.9 1.004   2.203 2.129 0.075 1.035          
39 B2 B2   1000 992 8.2 1.008   1.520 1.684 -0.164 0.903          
40 B2 B2   922 948 -25.4 0.973   3.072 2.435 0.636 1.261          
41 B2 B2   608 601 7.2 1.012   3.485 3.483 0.002 1.001          
42 B2 B2   301 303 -2.1 0.993   4.088 4.117 -0.029 0.993          
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.