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

Compare vibrational frequencies for two calculations for C6H10 (3-Hexyne)

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   2944 3019 -75.9 0.975   1.103 1.103 -0.000 1.000   20.52 7.97 12.55 2.576
2 A1 A1   2888 2935 -47.2 0.984   1.047 1.035 0.012 1.012   0.23 24.13 -23.91 0.009
3 A1 A1   2882 2919 -36.3 0.988   1.049 1.060 -0.012 0.989   75.02 22.72 52.30 3.302
4 A1 A1   2296 2164 131.8 1.061   11.898 11.781 0.117 1.010   0.04 0.00 0.04  
5 A1 A1   1482 1480 2.5 1.002   1.062 1.056 0.007 1.006   1.47 1.37 0.09 1.067
6 A1 A1   1465 1459 5.7 1.004   1.068 1.073 -0.005 0.995   1.66 3.28 -1.63 0.504
7 A1 A1   1404 1384 20.5 1.015   1.247 1.236 0.011 1.009   1.28 3.93 -2.65 0.326
8 A1 A1   1344 1316 27.9 1.021   1.395 1.420 -0.025 0.982   0.04 0.12 -0.08 0.361
9 A1 A1   1071 1064 7.1 1.007   1.693 1.853 -0.160 0.914   1.54 0.73 0.81 2.102
10 A1 A1   952 971 -19.4 0.980   2.301 2.058 0.243 1.118   0.03 0.01 0.02 2.429
11 A1 A1   661 667 -6.4 0.990   2.799 2.788 0.011 1.004   0.44 0.12 0.31 3.513
12 A1 A1   407 406 1.4 1.003   4.040 4.002 0.037 1.009   7.13 5.80 1.33 1.230
13 A1 A1   89 82 7.1 1.087   3.148 3.165 -0.017 0.995   1.47 1.37 0.09 1.067
14 A2 A2   2953 3029 -75.9 0.975   1.105 1.104 0.000 1.000   0.00 0.00 0.00  
15 A2 A2   2911 2961 -49.9 0.983   1.104 1.104 0.001 1.001   0.00 0.00 0.00  
16 A2 A2   1473 1470 3.0 1.002   1.041 1.042 -0.001 0.999   0.00 0.00 0.00  
17 A2 A2   1266 1249 16.7 1.013   1.154 1.173 -0.019 0.984   0.00 0.00 0.00  
18 A2 A2   1090 1059 30.2 1.029   1.490 1.368 0.123 1.090   0.00 0.00 0.00  
19 A2 A2   769 757 11.5 1.015   1.186 1.157 0.030 1.026   0.00 0.00 0.00  
20 A2 A2   424 309 115.2 1.373   3.189 1.865 1.324 1.710   0.00 0.00 0.00  
21 A2 A2   225 191 33.8 1.177   1.111 1.630 -0.519 0.682   0.00 0.00 0.00  
22 A2 A2   5 7 -2.2 0.672   1.833 1.847 -0.014 0.992   0.00 0.00 0.00  
23 B1 B1   2954 3029 -75.6 0.975   1.105 1.105 0.000 1.000   100.55 43.75 56.81 2.298
24 B1 B1   2911 2960 -49.8 0.983   1.104 1.104 0.001 1.000   24.51 20.57 3.95 1.192
25 B1 B1   1474 1471 3.1 1.002   1.041 1.042 -0.001 0.999   8.43 11.98 -3.55 0.704
26 B1 B1   1268 1252 15.6 1.012   1.137 1.154 -0.017 0.985   0.00 0.20 -0.20 0.004
27 B1 B1   1099 1083 16.0 1.015   1.467 1.431 0.036 1.025   0.97 0.43 0.53 2.238
28 B1 B1   766 765 0.9 1.001   1.153 1.152 0.000 1.000   1.56 4.15 -2.59 0.375
29 B1 B1   277 285 -8.0 0.972   1.411 1.351 0.060 1.045   3.70 3.02 0.68 1.224
30 B1 B1   155 146 9.0 1.062   1.523 1.605 -0.082 0.949   4.14 3.93 0.22 1.055
31 B2 B2   2943 3019 -76.2 0.975   1.103 1.103 -0.000 1.000   89.38 46.71 42.67 1.913
32 B2 B2   2886 2934 -48.0 0.984   1.048 1.035 0.013 1.012   67.28 21.21 46.07 3.172
33 B2 B2   2882 2919 -36.7 0.987   1.048 1.060 -0.012 0.989   0.42 26.67 -26.25 0.016
34 B2 B2   1481 1479 2.4 1.002   1.068 1.062 0.006 1.005   0.34 2.97 -2.63 0.116
35 B2 B2   1463 1457 5.7 1.004   1.068 1.073 -0.005 0.995   3.06 1.28 1.78 2.386
36 B2 B2   1404 1383 20.5 1.015   1.249 1.235 0.014 1.012   0.33 0.37 -0.04 0.890
37 B2 B2   1342 1319 23.4 1.018   1.568 1.768 -0.200 0.887   50.19 41.18 9.01 1.219
38 B2 B2   1106 1130 -23.7 0.979   2.289 2.282 0.007 1.003   6.37 0.41 5.95 15.396
39 B2 B2   1052 1051 1.3 1.001   2.173 2.023 0.150 1.074   1.43 5.73 -4.30 0.249
40 B2 B2   887 906 -19.3 0.979   2.335 2.137 0.198 1.093   0.24 0.31 -0.07 0.776
41 B2 B2   573 473 99.3 1.210   4.968 4.143 0.825 1.199   0.31 0.88 -0.57 0.349
42 B2 B2   223 162 61.5 1.380   3.265 3.948 -0.683 0.827   0.18 0.08 0.10 2.315
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.