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Compare vibrational frequencies for two calculations for H2ONH3 (Water Ammonia Dimer)


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

scale factors=0.8985, 0.943 -0.631 0.102
  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'   3729 3651 78.5 1.021   1.075 1.072 0.003 1.003   82.53 60.48 1.364
2 A' A'   3564 3451 113.6 1.033   1.054 1.090 -0.036 0.967   315.89 7.03 44.964
3 A' A'   3436 3417 18.4 1.005   1.091 1.055 0.036 1.034   5.14 391.76 0.013
4 A' A'   3318 3307 11.3 1.003   1.027 1.027 0.000 1.000   3.58 7.03 0.510
5 A' A'   1678 1686 -7.9 0.995   1.076 1.075 0.001 1.001   94.50 75.56 1.251
6 A' A'   1659 1650 8.7 1.005   1.066 1.065 0.001 1.001   34.00 31.92 1.065
7 A' A'   1126 1130 -3.9 0.997   1.183 1.185 -0.002 0.998   204.87 166.85 1.228
8 A' A'   383 435 -52.6 0.879   1.074 1.077 -0.004 0.997   124.69 117.06 1.065
9 A' A'   166 198 -31.5 0.841   2.616 3.247 0.806   19.89 14.53 1.369
10 A' A'   144 162 -18.0 0.889   1.306 1.204 1.084   46.77 52.74 0.887
11 A" A"   3436 3451 -15.1 0.996   1.091 1.090 0.001 1.001   6.11 7.86 0.778
12 A" A"   1656 1647 9.7 1.006   1.065 1.063 0.001 1.001   25.11 23.87 1.052
13 A" A"   605 680 -75.1 0.890   1.054 1.054 -0.000 1.000   246.16 215.05 1.145
14 A" A"   138 148 -10.1 0.932   1.061 1.065 -0.004 0.996   45.08 46.38 0.972
15 A" A"   17 28i 44.5 -0.605   1.081 1.083 -0.002 0.998   85.49 77.61 1.102
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.