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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
  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'   3643 3468 175.5 1.051   1.066 1.065 0.001 1.001   88.67 66.43 22.24 1.335          
2 A' A'   2878 2889 -10.7 0.996   1.080 1.065 0.014 1.014   105.77 63.38 42.39 1.669          
3 A' A'   2856 2871 -14.1 0.995   1.068 1.081 -0.013 0.988   18.19 41.99 -23.80 0.433          
4 A' A'   1816 1677 139.1 1.083   10.058 8.687 1.370 1.158   189.45 70.12 119.33 2.702          
5 A' A'   1480 1466 14.0 1.010   1.092 1.083 0.009 1.008   4.17 8.25 -4.08 0.506          
6 A' A'   1436 1407 29.2 1.021   1.427 1.341 0.086 1.064   74.25 88.61 -14.36 0.838          
7 A' A'   1380 1351 29.6 1.022   1.204 1.216 -0.012 0.990   18.94 11.56 7.38 1.638          
8 A' A'   1273 1263 9.9 1.008   1.394 1.490 -0.096 0.936   71.47 54.59 16.88 1.309          
9 A' A'   1127 1092 34.8 1.032   2.897 2.905 -0.007 0.997   89.74 68.34 21.40 1.313          
10 A' A'   848 852 -4.4 0.995   3.060 3.078 -0.018 0.994   46.59 47.16 -0.58 0.988          
11 A' A'   737 728 8.1 1.011   4.918 5.223 -0.305 0.942   22.65 10.19 12.47 2.224          
12 A' A'   289 296 -7.0 0.976   6.579 6.632 -0.053 0.992   23.38 22.03 1.35 1.061          
13 A" A"   2887 2920 -33.2 0.989   1.105 1.104 0.000 1.000   44.80 25.24 19.56 1.775          
14 A" A"   1237 1198 39.1 1.033   1.106 1.095 0.012 1.011   1.20 3.77 -2.57 0.319          
15 A" A"   1112 1077 35.4 1.033   1.752 1.777 -0.025 0.986   0.06 0.37 -0.32 0.148          
16 A" A"   734 713 20.9 1.029   1.212 1.195 0.017 1.014   2.33 0.10 2.24 23.788          
17 A" A"   313 369 -56.3 0.848   1.182 1.143 0.039 1.034   117.68 98.85 18.83 1.191          
18 A" A"   130 148 -18.5 0.875   1.762 1.878 -0.117 0.938   21.29 12.49 8.80 1.705          
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.