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Compare vibrational frequencies for two calculations for C5H8 (Cyclopentene)


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 3076 -30.6 0.990   1.105 1.104 0.001 1.001   31.84 20.60 11.24 1.546          
2 A' A'   2938 3000 -62.1 0.979   1.106 1.107 -0.001 0.999   73.57 35.04 38.52 2.099          
3 A' A'   2910 2966 -56.1 0.981   1.077 1.096 -0.019 0.983   72.39 30.76 41.63 2.353          
4 A' A'   2890 2942 -51.8 0.982   1.082 1.065 0.017 1.016   12.63 18.80 -6.17 0.672          
5 A' A'   2864 2908 -43.8 0.985   1.070 1.066 0.004 1.004   36.66 22.06 14.60 1.662          
6 A' A'   1664 1596 68.1 1.043   5.972 5.665 0.307 1.054   1.32 0.70 0.62 1.894          
7 A' A'   1494 1480 13.9 1.009   1.109 1.110 -0.002 0.998   0.16 0.83 -0.68 0.187          
8 A' A'   1466 1457 8.9 1.006   1.087 1.090 -0.003 0.997   0.68 2.01 -1.33 0.340          
9 A' A'   1329 1294 34.7 1.027   1.655 1.738 -0.083 0.952   0.04 0.67 -0.63 0.058          
10 A' A'   1216 1199 17.0 1.014   1.215 1.232 -0.017 0.987   1.62 1.38 0.24 1.178          
11 A' A'   1108 1092 16.3 1.015   1.095 1.094 0.000 1.000   0.06 0.16 -0.11 0.345          
12 A' A'   1063 1042 20.6 1.020   1.702 1.708 -0.006 0.997   10.01 5.21 4.80 1.922          
13 A' A'   935 952 -16.7 0.982   2.462 2.489 -0.027 0.989   1.46 1.10 0.36 1.326          
14 A' A'   867 891 -23.5 0.974   3.138 2.859 0.278 1.097   0.56 0.50 0.05 1.106          
15 A' A'   802 812 -10.8 0.987   1.552 1.678 -0.127 0.925   2.45 0.25 2.21 9.998          
16 A' A'   710 683 27.2 1.040   1.371 1.334 0.037 1.027   33.30 32.14 1.16 1.036          
17 A' A'   596 571 25.2 1.044   1.688 1.601 0.087 1.055   7.54 10.53 -2.99 0.716          
18 A' A'   135 173 -37.8 0.781   1.602 1.598 0.003 1.002   0.11 0.16 -0.05 0.690          
19 A" A"   3021 3054 -32.8 0.989   1.086 1.086 0.000 1.000   12.75 5.06 7.70 2.522          
20 A" A"   2901 2965 -63.9 0.978   1.096 1.099 -0.003 0.997   41.13 18.82 22.31 2.185          
21 A" A"   2865 2910 -44.9 0.985   1.069 1.065 0.004 1.003   78.91 44.30 34.61 1.781          
22 A" A"   1476 1464 11.8 1.008   1.100 1.091 0.008 1.008   0.04 0.95 -0.91 0.039          
23 A" A"   1365 1336 29.0 1.022   1.627 1.682 -0.055 0.967   1.71 1.64 0.07 1.041          
24 A" A"   1311 1293 18.1 1.014   1.356 1.287 0.070 1.054   1.46 1.02 0.44 1.432          
25 A" A"   1297 1265 32.0 1.025   1.329 1.335 -0.006 0.996   2.16 1.32 0.84 1.635          
26 A" A"   1217 1182 34.9 1.030   1.312 1.488 -0.177 0.881   0.00 0.00 0.00 2.143          
27 A" A"   1137 1114 23.5 1.021   1.221 1.172 0.049 1.042   1.76 1.73 0.03 1.016          
28 A" A"   1006 1016 -10.2 0.990   1.826 1.727 0.099 1.057   1.64 1.02 0.61 1.601          
29 A" A"   981 904 76.9 1.085   1.232 1.637 -0.405 0.753   0.04 2.88 -2.85 0.012          
30 A" A"   890 892 -2.2 0.998   1.526 1.354 0.173 1.127   2.49 3.88 -1.39 0.642          
31 A" A"   868 873 -5.6 0.994   1.774 1.457 0.316 1.217   4.70 0.87 3.83 5.382          
32 A" A"   752 739 13.2 1.018   5.442 4.874 0.568 1.116   0.34 0.13 0.21 2.562          
33 A" A"   379 371 8.1 1.022   2.028 2.147 -0.119 0.945   0.01 0.10 -0.09 0.115          
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.