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Compare vibrational frequencies for two calculations for CH3COCH3 (Acetone)


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   2986 3051 -65.0 0.979   1.103 1.104 -0.001 0.999   14.11 5.01 9.10 2.818   77.21 61.19 16.02 1.262
2 A1 A   2885 3002 -117.2 0.961   1.039 1.101 -0.061 0.944   12.05 0.00 12.05 120472.000     8.01    
3 A A   2886 2932 -46.0 0.984   1.039 1.037 0.003 1.003   11.96 4.67 7.29 2.561   202.66 182.11 20.55 1.113
4 A1 A   1450 1689 -239.1 0.858   1.055 8.715 -7.660 0.121   20.96 89.45 -68.48 0.234     5.30    
5 A A   1450 1447 3.3 1.002   1.055 1.072 -0.017 0.984   20.92 25.08 -4.16 0.834   30.45 31.99 -1.54 0.952
6 A1 A   1070 1441 -371.5 0.742   1.530 1.055 0.476 1.451   0.59 0.01 0.59 109.426     30.32    
7 A A   1389 1361 28.3 1.021   1.241 1.239 0.002 1.002   8.08 13.97 -5.89 0.579   1.55 1.63 -0.07 0.955
8 A1 A   360 1051 -691.5 0.342   2.224 1.552 0.672 1.433   1.31 0.12 1.20 11.371     5.20    
9 A A   881 870 10.9 1.013   1.206 1.203 0.004 1.003   0.00 0.00 0.00     4.18 4.32 -0.14 0.967
10 A2 A   1447 769 678.5 1.883   1.052 3.625 -2.574 0.290   0.00 0.79 -0.79 0.000     11.55    
11 A A   360 363 -2.7 0.993   2.224 2.194 0.030 1.014   1.31 1.01 0.30 1.303   0.26 0.32 -0.06 0.821
12 A2 A   48 59 -10.3 0.824   1.018 1.019 -0.001 0.999   0.00 0.00 0.00       0.06    
13 B B   2985 3051 -65.4 0.979   1.102 1.104 -0.002 0.998   15.22 6.95 8.28 2.192   57.51 50.45 7.06 1.140
14 B1 B   1467 3008 -1541.1 0.488   1.045 1.101 -0.056 0.949   18.40 14.57 3.83 1.263     96.92    
15 B B   2879 2927 -48.5 0.983   1.040 1.037 0.003 1.003   3.59 1.12 2.47 3.212   0.05 0.04 0.01 1.337
16 B1 B   477 1461 -983.2 0.327   2.030 1.046 0.984 1.941   2.75 22.24 -19.49 0.124     0.42    
17 B B   1444 1441 3.2 1.002   1.046 1.044 0.002 1.002   0.00 0.58 -0.58 0.004   0.79 1.24 -0.45 0.640
18 B2 B   2986 1366 1619.7 2.186   1.102 1.495 -0.393 0.737   15.24 67.62 -52.38 0.225     4.24    
19 B B   1215 1213 1.5 1.001   2.608 2.634 -0.026 0.990   76.40 60.91 15.49 1.254   0.80 0.43 0.37 1.867
20 B2 B   1444 1090 354.7 1.325   1.046 1.891 -0.845 0.553   0.00 2.98 -2.98 0.001     0.05    
21 B B   883 875 8.4 1.010   1.547 1.517 0.030 1.020   3.60 3.60 0.01 1.002   4.57 4.15 0.42 1.101
22 B2 B   1215 507 707.7 2.396   2.608 3.586 -0.979 0.727   76.35 15.24 61.12 5.011     1.80    
23 B B   477 463 13.9 1.030   2.029 2.053 -0.023 0.989   2.75 0.33 2.42 8.306   1.64 1.11 0.52 1.467
24 B2 B   517 134 383.0 3.868   3.605 1.131 2.474 3.187   23.11 0.03 23.08 852.583     0.01    
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.