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

Compare vibrational frequencies for two calculations for C6H12 (Cyclohexane)

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 A1g A1g   2904 2956 -52.6 0.982   1.087 1.098 -0.011 0.990   0.00 0.00 0.00  
2 A1g A1g   2861 2908 -47.1 0.984   1.080 1.068 0.012 1.011   0.00 0.00 0.00  
3 A1g A1g   1494 1483 11.2 1.008   1.104 1.103 0.002 1.002   0.00 0.00 0.00  
4 A1g A1g   1166 1155 10.7 1.009   2.182 2.231 -0.049 0.978   0.00 0.00 0.00  
5 A1g A1g   767 791 -24.1 0.970   3.505 3.468 0.037 1.011   0.00 0.00 0.00  
6 A1g A1g   362 374 -12.4 0.967   1.563 1.551 0.012 1.007   0.00 0.00 0.00  
7 A1u A1u   1367 1342 24.6 1.018   1.407 1.441 -0.034 0.977   0.00 0.00 0.00  
8 A1u A1u   1114 1101 13.6 1.012   1.172 1.645 -0.473 0.712   0.00 0.00 0.00  
9 A1u A1u   1060 1085 -25.0 0.977   1.984 1.305 0.679 1.520   0.00 0.00 0.00  
10 A2g A2g   1330 1304 26.1 1.020   1.303 1.305 -0.001 0.999   0.00 0.00 0.00  
11 A2g A2g   1042 1037 5.2 1.005   1.011 1.011 -0.000 1.000   0.00 0.00 0.00  
12 A2u A2u   2911 2969 -58.5 0.980   1.106 1.106 0.000 1.000   211.47 113.07 98.40 1.870
13 A2u A2u   2861 2908 -46.8 0.984   1.060 1.060 0.000 1.000   72.17 50.93 21.24 1.417
14 A2u A2u   1475 1469 6.3 1.004   1.079 1.078 0.001 1.001   10.29 16.05 -5.76 0.641
15 A2u A2u   1019 1010 9.0 1.009   2.547 2.594 -0.046 0.982   1.88 2.19 -0.32 0.856
16 A2u A2u   506 506 0.6 1.001   1.326 1.316 0.010 1.008   0.21 0.51 -0.30 0.408
17 Eg Eg   2900 2962 -61.9 0.979   1.104 1.105 -0.001 0.999   0.00 0.00 0.00  
18 Eg Eg   2860 2908 -48.1 0.983   1.062 1.060 0.002 1.002   0.00 0.00 0.00  
19 Eg Eg   1465 1457 8.5 1.006   1.088 1.087 0.002 1.002   0.00 0.00 0.00  
20 Eg Eg   1375 1348 26.7 1.020   1.612 1.638 -0.026 0.984   0.00 0.00 0.00  
21 Eg Eg   1267 1257 10.5 1.008   1.181 1.224 -0.043 0.965   0.00 0.00 0.00  
22 Eg Eg   996 1017 -20.7 0.980   1.724 1.655 0.069 1.042   0.00 0.00 0.00  
23 Eg Eg   776 773 3.1 1.004   1.446 1.432 0.014 1.010   0.00 0.00 0.00  
24 Eg Eg   412 411 1.5 1.004   3.000 2.958 0.042 1.014   0.00 0.00 0.00  
25 Eu Eu   2898 2956 -58.3 0.980   1.092 1.100 -0.008 0.993   163.04 72.86 90.18 2.238
26 Eu Eu   2857 2906 -49.2 0.983   1.073 1.065 0.008 1.008   29.99 39.86 -9.88 0.752
27 Eu Eu   1475 1463 12.0 1.008   1.113 1.105 0.007 1.007   1.69 4.31 -2.62 0.393
28 Eu Eu   1369 1345 24.1 1.018   1.416 1.454 -0.038 0.974   2.05 0.50 1.55 4.091
29 Eu Eu   1258 1249 9.6 1.008   1.294 1.301 -0.007 0.995   2.86 2.38 0.48 1.203
30 Eu Eu   896 892 3.6 1.004   1.271 1.321 -0.050 0.962   1.55 2.10 -0.55 0.737
31 Eu Eu   831 852 -21.0 0.975   2.414 2.191 0.223 1.102   1.06 2.13 -1.07 0.498
32 Eu Eu   222 230 -7.5 0.967   1.775 1.765 0.010 1.006   0.00 0.01 -0.01 0.043
33 B Eu   1480 2956 -1475.7 0.501   1.101 1.100 0.001 1.001   0.78 72.86 -72.08 0.011
34 B Eu   1468 2956 -1488.6 0.496   1.077 1.100 -0.023 0.979   0.04 72.86 -72.82 0.001
35 B Eu   1367 2906 -1538.9 0.470   1.445 1.065 0.380 1.357   2.16 39.86 -37.71 0.054
36 B Eu   1366 2906 -1539.5 0.470   1.387 1.065 0.322 1.302   2.91 39.86 -36.95 0.073
37 B Eu   1361 1463 -101.8 0.930   1.312 1.105 0.206 1.187   0.54 4.31 -3.77 0.126
38 B Eu   1282 1463 -180.8 0.876   1.087 1.105 -0.018 0.984   1.62 4.31 -2.69 0.375
39 B Eu   1158 1345 -186.9 0.861   1.908 1.454 0.454 1.312   2.61 0.50 2.11 5.207
40 B Eu   1135 1345 -210.1 0.844   1.242 1.454 -0.212 0.854   0.05 0.50 -0.45 0.108
41 B Eu   1082 1249 -167.0 0.866   1.038 1.301 -0.263 0.798   0.04 2.38 -2.33 0.019
42 B Eu   1071 1249 -177.8 0.858   2.625 1.301 1.324 2.018   0.00 2.38 -2.37 0.002
43 B Eu   997 892 104.1 1.117   2.253 1.321 0.932 1.706   1.20 2.10 -0.91 0.569
44 B Eu   837 892 -55.4 0.938   2.351 1.321 1.030 1.780   1.19 2.10 -0.91 0.566
45 B Eu   830 852 -22.3 0.974   2.578 2.191 0.387 1.177   0.71 2.13 -1.41 0.335
46 B Eu   744 852 -108.2 0.873   1.162 2.191 -1.029 0.530   0.80 2.13 -1.32 0.377
47 B Eu   539 230 309.4 2.347   1.599 1.765 -0.167 0.906   0.35 0.01 0.34 25.130
48 B Eu   225 230 -5.0 0.978   1.517 1.765 -0.249 0.859   0.01 0.01 -0.01 0.410
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.