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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
  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'   3729 3651 78.5 1.021   1.075 1.072 0.003 1.003   82.53 60.48 22.04 1.364          
2 A' A'   3564 3451 113.6 1.033   1.054 1.090 -0.036 0.967   315.89 7.03 308.87 44.964          
3 A' A'   3436 3417 18.4 1.005   1.091 1.055 0.036 1.034   5.14 391.76 -386.62 0.013          
4 A' A'   3318 3307 11.3 1.003   1.027 1.027 0.000 1.000   3.58 7.03 -3.44 0.510          
5 A' A'   1678 1686 -7.9 0.995   1.076 1.075 0.001 1.001   94.50 75.56 18.94 1.251          
6 A' A'   1659 1650 8.7 1.005   1.066 1.065 0.001 1.001   34.00 31.92 2.08 1.065          
7 A' A'   1126 1130 -3.9 0.997   1.183 1.185 -0.002 0.998   204.87 166.85 38.02 1.228          
8 A' A'   383 435 -52.6 0.879   1.074 1.077 -0.004 0.997   124.69 117.06 7.63 1.065          
9 A' A'   166 198 -31.5 0.841   2.616 3.247 -0.631 0.806   19.89 14.53 5.36 1.369          
10 A' A'   144 162 -18.0 0.889   1.306 1.204 0.102 1.084   46.77 52.74 -5.97 0.887          
11 A" A"   3436 3451 -15.1 0.996   1.091 1.090 0.001 1.001   6.11 7.86 -1.75 0.778          
12 A" A"   1656 1647 9.7 1.006   1.065 1.063 0.001 1.001   25.11 23.87 1.24 1.052          
13 A" A"   605 680 -75.1 0.890   1.054 1.054 -0.000 1.000   246.16 215.05 31.11 1.145          
14 A" A"   138 148 -10.1 0.932   1.061 1.065 -0.004 0.996   45.08 46.38 -1.30 0.972          
15 A" A"   17 28i 44.5 -0.605   1.081 1.083 -0.002 0.998   85.49 77.61 7.88 1.102          
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.