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Compare vibrational frequencies for two calculations for CH3OHH2O (methanol water dimer)


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'   3657 3548 109.4 1.031   1.051 1.046 0.005 1.005   36.39 10.91 25.47 3.334          
2 A' A'   3642 3486 155.7 1.045   1.062 1.066 -0.004 0.996   311.63 372.68 -61.05 0.836          
3 A' A'   2952 3020 -67.9 0.978   1.098 1.100 -0.002 0.998   69.81 44.19 25.62 1.580          
4 A' A'   2852 2888 -35.9 0.988   1.037 1.035 0.002 1.002   72.22 62.11 10.11 1.163          
5 A' A'   1638 1631 6.7 1.004   1.082 1.082 -0.000 1.000   109.47 92.70 16.77 1.181          
6 A' A'   1497 1491 5.9 1.004   1.051 1.048 0.003 1.003   2.06 1.95 0.11 1.058          
7 A' A'   1473 1453 20.1 1.014   1.162 1.161 0.001 1.001   14.16 8.53 5.63 1.661          
8 A' A'   1400 1403 -3.3 0.998   1.238 1.195 0.043 1.036   64.22 50.96 13.26 1.260          
9 A' A'   1086 1084 1.9 1.002   1.175 1.174 0.001 1.000   10.87 12.81 -1.94 0.849          
10 A' A'   1078 1047 31.5 1.030   4.900 5.683 -0.782 0.862   126.48 96.10 30.38 1.316          
11 A' A'   240 293 -52.5 0.821   1.414 1.350 0.064 1.047   282.69 281.77 0.92 1.003          
12 A' A'   146 176 -30.3 0.828   3.634 3.885 -0.251 0.935   13.96 6.65 7.31 2.100          
13 A' A'   55 64 -8.5 0.867   2.552 2.686 -0.134 0.950   52.09 52.50 -0.42 0.992          
14 A" A"   3756 3673 83.6 1.023   1.083 1.082 0.002 1.001   89.74 68.41 21.33 1.312          
15 A" A"   2888 2946 -57.6 0.980   1.106 1.106 -0.001 0.999   113.62 78.74 34.87 1.443          
16 A" A"   1485 1476 8.4 1.006   1.051 1.054 -0.003 0.997   0.35 0.87 -0.51 0.409          
17 A" A"   1160 1138 22.6 1.020   1.270 1.262 0.008 1.006   3.99 0.96 3.03 4.143          
18 A" A"   614 698 -83.3 0.881   1.045 1.041 0.004 1.004   190.50 153.00 37.50 1.245          
19 A" A"   186 207 -21.2 0.898   1.103 1.091 0.012 1.011   0.03 5.52 -5.50 0.005          
20 A" A"   81 97 -16.3 0.832   1.019 1.032 -0.012 0.988   10.55 35.08 -24.53 0.301          
21 A" A"   59 57 1.6 1.027   1.108 1.114 -0.006 0.994   66.81 51.17 15.64 1.306          
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.