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Compare vibrational frequencies for two calculations for C5H7N (1H-Pyrrole, 1-methyl-)


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   3098 3125 -26.8 0.991   1.108 1.109 -0.001 0.999   1.94 1.29 0.65 1.504          
2 A A   3091 3117 -25.9 0.992   1.102 1.101 0.001 1.001   16.39 5.03 11.36 3.257          
3 A A   3078 3106 -28.9 0.991   1.093 1.092 0.000 1.000   9.39 2.84 6.55 3.309          
4 A A   3067 3098 -31.1 0.990   1.088 1.087 0.001 1.001   3.26 1.05 2.20 3.090          
5 A A   2974 3039 -65.0 0.979   1.106 1.106 0.000 1.000   22.15 8.44 13.71 2.625          
6 A A   2949 3016 -67.0 0.978   1.100 1.105 -0.005 0.995   36.23 16.08 20.15 2.253          
7 A A   2889 2933 -43.9 0.985   1.038 1.033 0.005 1.005   71.81 44.69 27.12 1.607          
8 A A   1547 1493 54.8 1.037   3.883 2.968 0.914 1.308   2.84 32.70 -29.86 0.087          
9 A A   1519 1491 28.3 1.019   2.643 3.465 -0.822 0.763   59.17 0.88 58.30 67.582          
10 A A   1492 1485 7.0 1.005   1.083 1.187 -0.104 0.912   4.23 8.17 -3.93 0.518          
11 A A   1471 1461 10.8 1.007   1.052 1.059 -0.007 0.993   11.56 12.39 -0.83 0.933          
12 A A   1442 1413 29.0 1.021   1.299 1.316 -0.017 0.987   34.43 13.43 21.00 2.564          
13 A A   1393 1392 1.0 1.001   3.975 3.951 0.024 1.006   7.90 0.86 7.04 9.163          
14 A A   1367 1390 -22.8 0.984   4.135 4.276 -0.142 0.967   0.12 8.38 -8.26 0.014          
15 A A   1287 1272 15.2 1.012   4.075 4.339 -0.264 0.939   75.68 39.59 36.09 1.911          
16 A A   1280 1243 36.8 1.030   1.288 1.284 0.004 1.003   0.47 0.15 0.31 3.045          
17 A A   1128 1108 19.7 1.018   1.286 1.284 0.002 1.002   6.67 7.10 -0.43 0.940          
18 A A   1087 1075 12.0 1.011   1.191 1.250 -0.059 0.953   6.47 17.61 -11.14 0.367          
19 A A   1085 1071 13.9 1.013   1.336 1.200 0.136 1.113   40.08 9.18 30.90 4.365          
20 A A   1041 1055 -13.9 0.987   1.510 2.145 -0.635 0.704   4.34 5.07 -0.73 0.856          
21 A A   1021 1029 -7.6 0.993   2.274 1.427 0.847 1.593   0.14 7.45 -7.31 0.018          
22 A A   954 944 9.4 1.010   2.302 2.231 0.070 1.032   13.08 4.48 8.61 2.922          
23 A A   895 839 56.0 1.067   1.333 5.840 -4.507 0.228   0.02 0.00 0.02 13.313          
24 A A   862 733 129.0 1.176   1.297 1.056 0.241 1.228   0.98 0.14 0.84 7.209          
25 A A   860 703 156.8 1.223   5.915 1.178 4.737 5.021   0.38 6.22 -5.84 0.061          
26 A A   743 665 77.6 1.117   1.175 1.087 0.088 1.081   98.11 102.02 -3.91 0.962          
27 A A   722 643 78.8 1.123   1.288 4.256 -2.968 0.303   0.10 4.96 -4.86 0.019          
28 A A   648 587 61.0 1.104   4.220 1.254 2.966 3.366   5.61 0.04 5.56 125.445          
29 A A   610 570 39.4 1.069   3.024 7.295 -4.271 0.415   0.00 2.24 -2.24 0.001          
30 A A   595 544 50.8 1.093   3.545 8.936 -5.391 0.397   17.43 0.00 17.43 13408.460          
31 A A   346 340 5.9 1.017   2.579 2.580 -0.001 1.000   0.57 0.63 -0.06 0.909          
32 A A   173 177 -4.1 0.977   3.407 3.429 -0.021 0.994   4.91 4.02 0.89 1.220          
33 A A   78 97 -19.6 0.798   1.049 1.048 0.001 1.001   0.15 0.05 0.10 2.862          
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.