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Compare vibrational frequencies for two calculations for C6H10 (Cyclopentene, 4-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   3045 3074 -28.9 0.991   1.105 1.104 0.001 1.001   36.65 24.61 12.04 1.489          
2 A A   3020 3051 -31.1 0.990   1.086 1.086 0.001 1.001   13.19 5.46 7.73 2.416          
3 A A   2926 3001 -75.2 0.975   1.102 1.103 -0.001 0.999   95.46 21.40 74.05 4.460          
4 A A   2924 3001 -77.3 0.974   1.103 1.103 0.000 1.000   45.09 34.52 10.57 1.306          
5 A A   2904 2961 -56.9 0.981   1.095 1.098 -0.003 0.997   41.37 31.57 9.80 1.311          
6 A A   2898 2958 -60.2 0.980   1.094 1.098 -0.003 0.997   49.03 23.61 25.43 2.077          
7 A A   2871 2919 -48.4 0.983   1.083 1.077 0.006 1.005   7.64 22.16 -14.52 0.345          
8 A A   2870 2917 -46.8 0.984   1.039 1.042 -0.003 0.997   57.65 17.87 39.78 3.226          
9 A A   2854 2894 -40.4 0.986   1.071 1.066 0.005 1.005   22.71 33.58 -10.87 0.676          
10 A A   2854 2893 -39.0 0.987   1.070 1.068 0.002 1.002   57.69 18.81 38.88 3.067          
11 A A   1663 1593 69.8 1.044   5.999 5.700 0.299 1.052   2.42 1.51 0.91 1.600          
12 A A   1483 1475 7.5 1.005   1.096 1.055 0.041 1.039   2.67 7.86 -5.18 0.340          
13 A A   1477 1471 5.8 1.004   1.067 1.053 0.013 1.013   1.43 2.50 -1.06 0.574          
14 A A   1476 1467 9.8 1.007   1.054 1.100 -0.046 0.958   2.69 0.36 2.33 7.531          
15 A A   1472 1459 13.4 1.009   1.083 1.090 -0.006 0.994   0.18 1.02 -0.84 0.175          
16 A A   1407 1383 24.1 1.017   1.310 1.285 0.025 1.020   1.79 3.54 -1.74 0.507          
17 A A   1369 1341 28.6 1.021   1.623 1.711 -0.088 0.948   2.26 3.24 -0.98 0.698          
18 A A   1358 1333 24.6 1.018   1.586 1.585 0.001 1.001   0.38 0.17 0.21 2.264          
19 A A   1326 1301 24.6 1.019   1.401 1.388 0.013 1.009   3.84 2.67 1.17 1.438          
20 A A   1295 1264 31.2 1.025   1.340 1.401 -0.061 0.957   0.57 0.39 0.18 1.462          
21 A A   1287 1251 35.7 1.029   1.401 1.445 -0.044 0.969   4.05 3.51 0.54 1.154          
22 A A   1220 1206 13.9 1.012   1.347 1.377 -0.030 0.978   0.41 0.29 0.12 1.410          
23 A A   1152 1140 12.4 1.011   1.447 2.019 -0.572 0.717   0.65 0.09 0.55 6.836          
24 A A   1130 1114 15.9 1.014   1.541 1.205 0.336 1.279   1.61 2.31 -0.70 0.698          
25 A A   1110 1097 12.7 1.012   1.124 1.283 -0.160 0.876   0.33 0.29 0.04 1.151          
26 A A   1087 1080 6.7 1.006   1.667 1.615 0.052 1.032   4.59 0.40 4.19 11.465          
27 A A   1034 1045 -11.1 0.989   2.300 1.839 0.461 1.251   2.36 1.92 0.43 1.224          
28 A A   983 965 18.5 1.019   1.262 1.515 -0.253 0.833   0.69 6.76 -6.07 0.102          
29 A A   962 953 8.2 1.009   1.516 2.591 -1.075 0.585   4.71 0.70 4.01 6.720          
30 A A   935 910 25.2 1.028   2.690 1.280 1.410 2.101   1.26 4.42 -3.17 0.284          
31 A A   914 907 7.8 1.009   1.267 1.657 -0.390 0.764   5.30 1.58 3.72 3.358          
32 A A   895 895 0.4 1.000   1.453 1.366 0.087 1.064   1.75 1.59 0.16 1.104          
33 A A   883 878 4.3 1.005   1.925 1.425 0.500 1.351   2.40 0.04 2.36 60.646          
34 A A   791 806 -15.4 0.981   2.852 2.715 0.137 1.050   1.05 1.51 -0.46 0.694          
35 A A   749 739 9.2 1.012   5.433 5.238 0.195 1.037   0.57 0.34 0.23 1.660          
36 A A   703 672 30.6 1.045   1.189 1.214 -0.025 0.979   36.69 35.37 1.32 1.037          
37 A A   551 541 10.3 1.019   3.111 3.063 0.048 1.016   2.56 3.56 -0.99 0.720          
38 A A   411 411 -0.2 1.000   1.923 1.839 0.084 1.046   0.56 0.99 -0.42 0.572          
39 A A   384 377 7.5 1.020   2.008 2.112 -0.104 0.951   0.01 0.10 -0.08 0.141          
40 A A   301 300 1.5 1.005   2.256 2.199 0.057 1.026   0.05 0.08 -0.02 0.675          
41 A A   240 248 -7.5 0.970   1.050 1.062 -0.012 0.989   0.00 0.01 -0.01 0.460          
42 A A   105 123 -17.8 0.856   2.203 2.178 0.026 1.012   0.04 0.03 0.00 1.107          
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.