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Compare vibrational frequencies for two calculations for CHOCH2OH (hydroxy acetaldehyde)


A = HF/6-31G*
B = MP2/6-31G*

scale factors=0.8985, 0.943 1.373 -0.305 -0.115
  symmetry   frequency (cm-1)   reduced mass (amu)   IR Intensity (km mol-1)
mode number A B   A B diff. ratio   A B diff. ratio   A B diff. ratio
1 A' A'   3643 3468 175.5 1.051   1.066 1.065 0.001 1.001   88.67 66.43 1.335
2 A' A'   2878 2889 -10.9 0.996   1.079 1.065 0.014 1.013   105.13 63.38 1.659
3 A' A'   2856 2871 -14.1 0.995   1.068 1.081 -0.013 0.988   18.20 41.99 0.433
4 A' A'   1817 1677 139.7 1.083   10.060 8.687 1.158   189.49 70.12 2.702
5 A' A'   1480 1466 14.0 1.010   1.092 1.083 0.009 1.008   4.17 8.25 0.506
6 A' A'   1436 1407 29.1 1.021   1.427 1.341 0.086 1.064   74.20 88.61 0.837
7 A' A'   1380 1351 29.6 1.022   1.204 1.216 -0.012 0.990   18.94 11.56 1.638
8 A' A'   1273 1263 9.8 1.008   1.393 1.490 -0.097 0.935   71.54 54.59 1.310
9 A' A'   1127 1092 34.8 1.032   2.897 2.905 -0.007 0.998   89.74 68.34 1.313
10 A' A'   847 852 -4.4 0.995   3.061 3.078 -0.018 0.994   46.59 47.16 0.988
11 A' A'   737 728 8.1 1.011   4.918 5.223 0.942   22.65 10.19 2.224
12 A' A'   289 296 -7.0 0.976   6.580 6.632 -0.052 0.992   23.38 22.03 1.061
13 A" A"   2887 2920 -33.2 0.989   1.105 1.104 0.000 1.000   44.80 25.24 1.775
14 A" A"   1237 1198 39.0 1.033   1.107 1.095 0.012 1.011   1.20 3.77 0.319
15 A" A"   1112 1077 35.4 1.033   1.752 1.777 -0.025 0.986   0.06 0.37 0.148
16 A" A"   734 713 20.9 1.029   1.212 1.195 0.017 1.014   2.33 0.10 23.741
17 A" A"   313 369 -56.3 0.848   1.182 1.143 0.039 1.034   117.67 98.85 1.190
18 A" A"   130 148 -18.4 0.876   1.763 1.878 0.939   21.09 12.49 1.688
scaled by     0.8985 0.943

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.