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Compare vibrational frequencies for two calculations for C5H8O (Cyclopentanone)


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   2952 3004 -52.5 0.983   1.096 1.104 -0.008 0.993   6.28 25.97 -19.69 0.242          
2 A A   2938 3001 -62.7 0.979   1.094 1.100 -0.006 0.994   34.44 6.28 28.16 5.484          
3 A A   2885 2996 -111.4 0.963   1.067 1.100 -0.033 0.970   29.92 15.94 13.98 1.877          
4 A A   2884 2992 -107.8 0.964   1.078 1.100 -0.022 0.980   1.28 11.48 -10.20 0.112          
5 A A   1834 2937 -1102.9 0.625   12.273 1.061 11.212 11.567   301.60 27.33 274.27 11.037          
6 A A   1491 2934 -1443.7 0.508   1.111 1.066 0.045 1.042   0.46 19.51 -19.04 0.024          
7 A A   1439 2926 -1486.6 0.492   1.090 1.067 0.023 1.021   0.08 4.82 -4.74 0.016          
8 A A   1335 2925 -1590.1 0.456   1.415 1.067 0.348 1.326   0.51 5.60 -5.09 0.091          
9 A A   1303 1709 -405.7 0.763   1.385 12.468 -11.082 0.111   0.00 138.09 -138.09 0.000          
10 A A   1205 1481 -275.8 0.814   1.464 1.108 0.357 1.322   0.33 1.25 -0.92 0.265          
11 A A   1166 1468 -301.9 0.794   1.387 1.087 0.300 1.276   1.77 5.68 -3.91 0.312          
12 A A   996 1429 -433.7 0.697   1.804 1.089 0.715 1.657   0.36 19.10 -18.74 0.019          
13 A A   952 1428 -476.1 0.667   1.242 1.085 0.157 1.145   0.05 0.05 -0.01 0.849          
14 A A   860 1308 -447.7 0.658   2.630 1.348 1.282 1.951   0.21 0.24 -0.02 0.907          
15 A A   795 1303 -508.4 0.610   2.437 1.547 0.890 1.575   0.40 2.09 -1.69 0.191          
16 A A   696 1270 -574.6 0.548   1.960 1.439 0.522 1.362   0.23 2.41 -2.18 0.095          
17 A A   548 1262 -713.8 0.434   3.398 1.394 2.004 2.438   5.66 8.83 -3.18 0.640          
18 A A   221 1214 -992.6 0.182   1.593 1.467 0.126 1.086   0.04 3.44 -3.40 0.011          
19 B A   2953 1189 1764.1 2.484   1.100 1.493 -0.393 0.737   43.10 0.01 43.09 3265.038          
20 B A   2942 1141 1800.3 2.577   1.099 1.545 -0.446 0.712   46.09 0.06 46.03 789.147          
21 B A   2889 1136 1753.2 2.544   1.063 3.573 -2.510 0.297   52.15 65.25 -13.10 0.799          
22 B A   2883 1126 1756.9 2.561   1.073 1.515 -0.443 0.708   12.83 3.02 9.81 4.242          
23 B A   1474 1012 462.2 1.457   1.093 1.673 -0.579 0.654   3.56 0.80 2.76 4.448          
24 B A   1440 946 494.2 1.522   1.095 1.773 -0.678 0.618   16.18 11.11 5.07 1.456          
25 B A   1332 936 395.5 1.422   1.493 1.227 0.267 1.217   3.32 0.30 3.02 11.190          
26 B A   1297 898 398.7 1.444   1.528 1.383 0.145 1.105   8.87 0.73 8.14 12.096          
27 B A   1239 882 357.3 1.405   1.299 2.612 -1.313 0.497   0.32 0.42 -0.11 0.744          
28 B A   1159 827 332.6 1.402   1.701 1.911 -0.210 0.890   15.17 9.37 5.80 1.619          
29 B A   1152 797 355.6 1.446   3.159 2.344 0.814 1.347   56.99 0.36 56.63 158.835          
30 B A   935 696 239.0 1.343   1.691 2.000 -0.309 0.846   9.71 1.59 8.12 6.106          
31 B A   905 562 342.7 1.610   1.451 2.143 -0.691 0.677   1.63 2.26 -0.63 0.723          
32 B A   825 543 281.7 1.519   1.948 3.329 -1.381 0.585   5.99 3.85 2.14 1.557          
33 B A   565 448 116.8 1.260   2.133 2.662 -0.530 0.801   3.04 3.87 -0.83 0.787          
34 B A   458 430 28.4 1.066   2.699 2.741 -0.042 0.985   8.23 4.85 3.37 1.694          
35 B A   438 236 201.9 1.854   2.659 1.589 1.069 1.673   8.34 0.06 8.28 131.335          
36 B A   91 91 0.4 1.004   2.469 2.508 -0.039 0.984   6.14 4.57 1.57 1.343          
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.