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Compare vibrational frequencies for two calculations for H2OHCOOH (Water formic acid dimer 1)


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

scale factors=0.8985, 0.943 0.214 -0.195 -1.563 -1.558
  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   3757 3674 83.1 1.023   1.083 1.081 0.002 1.002   93.76 79.22 1.184
2 A A   3654 3547 106.7 1.030   1.046 1.046 0.000 1.000   26.42 21.89 1.207
3 A A   3629 3474 155.2 1.045   1.065 1.064 0.001 1.001   113.57 74.52 1.524
4 A A   3019 3022 -2.5 0.999   1.099 1.097 0.002 1.002   17.98 8.98 2.001
5 A A   1827 1731 95.2 1.055   7.765 7.551 1.028   449.62 257.77 1.744
6 A A   1644 1645 -0.6 1.000   1.081 1.081 -0.000 1.000   111.94 83.59 1.339
7 A A   1393 1356 37.4 1.028   1.151 1.131 0.020 1.018   16.87 8.91 1.893
8 A A   1280 1237 43.3 1.035   1.650 1.645 0.005 1.003   11.71 4.25 2.756
9 A A   1134 1072 62.3 1.058   3.585 3.780 0.948   320.40 289.20 1.108
10 A A   1081 1023 58.2 1.057   1.584 1.501 0.083 1.055   1.20 3.51 0.341
11 A A   638 657 -19.1 0.971   1.238 1.274 -0.037 0.971   211.53 173.37 1.220
12 A A   622 590 32.3 1.055   3.443 3.468 -0.025 0.993   63.52 49.63 1.280
13 A A   340 431 -91.1 0.789   1.078 1.055 0.023 1.022   234.86 261.56 0.898
14 A A   194 214 -20.0 0.907   1.133 1.158 -0.025 0.978   144.87 124.90 1.160
15 A A   121 164 -43.7 0.734   1.125 1.045 0.080 1.076   92.56 96.13 0.963
16 A A   107 138 -31.2 0.774   5.396 6.958 0.775   6.91 0.42 16.455
17 A A   79 103 -23.7 0.770   5.366 6.924 0.775   32.30 15.30 2.111
18 A A   58 73 -14.9 0.795   2.029 2.016 0.013 1.006   9.61 12.58 0.764
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.