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Compare vibrational frequencies for two calculations for C6H10 (Cyclopentene, 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   3021 3050 -28.6 0.991   1.095 1.094 0.001 1.001   24.69 15.13 9.55 1.631          
2 A A   2942 3009 -66.7 0.978   1.101 1.103 -0.002 0.999   33.33 17.80 15.54 1.873          
3 A A   2935 2997 -61.3 0.980   1.106 1.107 -0.001 0.999   73.71 35.24 38.48 2.092          
4 A A   2907 2979 -72.8 0.976   1.079 1.101 -0.022 0.980   96.44 18.37 78.07 5.251          
5 A A   2905 2960 -55.0 0.981   1.097 1.096 0.000 1.000   20.51 30.66 -10.14 0.669          
6 A A   2895 2953 -58.1 0.980   1.093 1.095 -0.002 0.998   43.58 26.83 16.75 1.624          
7 A A   2885 2939 -54.2 0.982   1.086 1.068 0.018 1.017   14.04 17.02 -2.98 0.825          
8 A A   2866 2911 -45.7 0.984   1.041 1.037 0.004 1.004   57.03 30.90 26.12 1.845          
9 A A   2861 2904 -43.9 0.985   1.070 1.065 0.005 1.004   70.34 39.88 30.46 1.764          
10 A A   2856 2899 -42.7 0.985   1.067 1.064 0.003 1.002   40.10 28.37 11.73 1.414          
11 A A   1699 1636 62.9 1.038   6.883 6.322 0.561 1.089   3.09 0.94 2.16 3.305          
12 A A   1495 1481 14.2 1.010   1.111 1.111 -0.000 1.000   0.18 0.57 -0.39 0.317          
13 A A   1476 1467 9.0 1.006   1.096 1.063 0.033 1.031   0.30 6.60 -6.30 0.046          
14 A A   1470 1463 6.3 1.004   1.059 1.091 -0.032 0.971   4.64 0.55 4.09 8.382          
15 A A   1466 1457 8.7 1.006   1.086 1.085 0.001 1.001   0.39 0.73 -0.34 0.536          
16 A A   1460 1454 6.6 1.005   1.046 1.049 -0.003 0.997   6.53 8.86 -2.33 0.737          
17 A A   1409 1385 24.2 1.017   1.321 1.312 0.009 1.007   0.78 1.68 -0.90 0.465          
18 A A   1350 1322 28.3 1.021   1.787 1.940 -0.154 0.921   1.42 1.38 0.04 1.027          
19 A A   1327 1297 30.8 1.024   1.622 1.454 0.168 1.116   0.90 1.04 -0.14 0.869          
20 A A   1316 1290 26.6 1.021   1.464 1.645 -0.182 0.890   4.03 2.08 1.95 1.935          
21 A A   1270 1241 28.9 1.023   1.397 1.382 0.014 1.010   1.10 0.81 0.29 1.358          
22 A A   1231 1212 18.9 1.016   1.378 1.678 -0.300 0.821   0.78 1.10 -0.32 0.706          
23 A A   1216 1197 18.7 1.016   1.226 1.255 -0.029 0.977   1.55 1.29 0.26 1.204          
24 A A   1147 1139 8.3 1.007   1.491 1.744 -0.253 0.855   2.25 0.93 1.33 2.428          
25 A A   1135 1114 20.7 1.019   1.565 1.239 0.326 1.263   0.42 1.06 -0.65 0.391          
26 A A   1078 1062 16.8 1.016   1.652 1.651 0.001 1.000   2.83 0.58 2.25 4.840          
27 A A   1021 1017 4.1 1.004   1.409 1.844 -0.435 0.764   5.60 1.65 3.96 3.402          
28 A A   1006 998 8.6 1.009   1.459 1.401 0.058 1.042   3.54 4.88 -1.34 0.725          
29 A A   1000 989 11.3 1.011   1.917 1.372 0.544 1.397   1.42 4.12 -2.71 0.344          
30 A A   909 918 -9.6 0.990   1.924 1.881 0.042 1.022   1.99 1.21 0.78 1.644          
31 A A   887 896 -9.4 0.990   1.710 2.133 -0.424 0.801   0.20 0.51 -0.31 0.391          
32 A A   877 879 -2.8 0.997   1.814 1.681 0.132 1.079   2.17 0.25 1.92 8.592          
33 A A   845 851 -6.5 0.992   2.647 2.376 0.271 1.114   1.47 0.43 1.03 3.379          
34 A A   826 804 22.3 1.028   1.412 1.901 -0.489 0.743   10.06 0.81 9.25 12.426          
35 A A   785 766 19.9 1.026   1.949 1.328 0.621 1.468   3.17 14.80 -11.63 0.214          
36 A A   635 618 16.7 1.027   2.052 2.159 -0.106 0.951   0.90 1.58 -0.69 0.566          
37 A A   554 551 3.4 1.006   3.488 3.103 0.385 1.124   0.08 0.08 0.01 1.064          
38 A A   430 413 17.4 1.042   2.057 2.165 -0.108 0.950   3.10 2.85 0.25 1.086          
39 A A   307 304 2.9 1.010   2.411 2.378 0.033 1.014   0.53 0.47 0.06 1.132          
40 A A   234 236 -2.5 0.989   2.012 1.900 0.111 1.059   1.95 2.04 -0.09 0.957          
41 A A   170 170 -0.0 1.000   1.101 1.115 -0.015 0.987   0.35 0.55 -0.20 0.640          
42 A A   128 155 -27.3 0.824   1.660 1.723 -0.063 0.963   0.06 0.13 -0.07 0.443          
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.