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Compare vibrational frequencies for two calculations for CH3CHCHCH2 (methylallyl radical)


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'   3073 3145 -72.1 0.977   1.118 1.118 0.000 1.000   22.24 9.48 12.77 2.347          
2 A' A'   2992 3048 -55.7 0.982   1.067 1.058 0.010 1.009   22.24 10.13 12.10 2.194          
3 A' A'   2990 3039 -48.6 0.984   1.085 1.086 -0.001 0.999   38.04 22.85 15.19 1.665          
4 A' A'   2981 3023 -42.0 0.986   1.078 1.089 -0.011 0.990   6.86 7.99 -1.14 0.858          
5 A' A'   2934 3009 -74.9 0.975   1.100 1.101 -0.001 0.999   27.00 10.57 16.43 2.555          
6 A' A'   2861 2909 -47.3 0.984   1.038 1.037 0.001 1.001   43.04 26.80 16.25 1.606          
7 A' A'   1482 1488 -6.5 0.996   1.302 1.357 -0.055 0.960   2.94 7.49 -4.54 0.393          
8 A' A'   1476 1469 7.2 1.005   1.238 1.200 0.038 1.032   3.08 1.24 1.83 2.473          
9 A' A'   1447 1441 6.4 1.004   1.458 1.665 -0.207 0.876   5.07 13.60 -8.52 0.373          
10 A' A'   1407 1390 17.0 1.012   1.238 1.259 -0.021 0.983   1.57 2.02 -0.45 0.779          
11 A' A'   1307 1314 -6.8 0.995   1.323 1.428 -0.105 0.927   1.01 0.03 0.98 35.939          
12 A' A'   1215 1269 -54.4 0.957   2.322 1.842 0.480 1.261   1.20 1.91 -0.71 0.628          
13 A' A'   1129 1129 -0.1 1.000   2.010 2.022 -0.012 0.994   0.21 0.21 0.00 1.015          
14 A' A'   1082 1098 -16.2 0.985   2.659 2.539 0.119 1.047   0.19 0.52 -0.33 0.362          
15 A' A'   963 970 -7.3 0.992   1.195 1.201 -0.006 0.995   1.52 5.00 -3.48 0.304          
16 A' A'   836 864 -27.5 0.968   1.875 1.804 0.071 1.039   1.93 4.20 -2.27 0.459          
17 A' A'   476 492 -16.0 0.967   2.807 2.731 0.076 1.028   0.44 0.68 -0.24 0.648          
18 A' A'   274 279 -5.0 0.982   2.312 2.287 0.025 1.011   0.11 0.17 -0.05 0.673          
19 A" A"   2899 2971 -71.7 0.976   1.101 1.101 0.000 1.000   42.26 18.67 23.59 2.263          
20 A" A"   1459 1452 7.5 1.005   1.047 1.048 -0.001 0.999   4.15 6.39 -2.24 0.650          
21 A" A"   1006 1013 -7.0 0.993   1.371 1.409 -0.039 0.973   0.09 2.47 -2.38 0.035          
22 A" A"   919 984 -65.0 0.934   1.139 1.136 0.003 1.002   25.61 24.88 0.73 1.029          
23 A" A"   702 750 -47.9 0.936   1.508 1.547 -0.039 0.975   50.73 53.03 -2.30 0.957          
24 A" A"   671 722 -51.4 0.929   1.229 1.196 0.032 1.027   0.04 2.27 -2.23 0.017          
25 A" A"   501 538 -36.8 0.932   1.177 1.177 -0.000 1.000   4.42 4.86 -0.44 0.909          
26 A" A"   198 218 -20.2 0.907   2.377 2.296 0.082 1.036   1.50 1.65 -0.15 0.912          
27 A" A"   123 145 -22.0 0.848   1.186 1.198 -0.012 0.990   0.38 0.70 -0.31 0.553          
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.