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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'   3565 3451 114.0 1.033   1.054 1.090 -0.036 0.967   316.16 7.03 309.13 45.002          
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'   3317 3307 10.4 1.003   1.027 1.027 0.000 1.000   3.59 7.03 -3.44 0.511          
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 8.9 1.005   1.066 1.065 0.001 1.001   34.05 31.92 2.13 1.067          
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'   382 435 -53.2 0.878   1.074 1.077 -0.003 0.997   124.70 117.06 7.64 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'   145 162 -17.7 0.891   1.316 1.204 0.113 1.094   46.15 52.74 -6.59 0.875          
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   25.10 23.87 1.23 1.051          
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"   142 148 -6.7 0.955   1.062 1.065 -0.002 0.998   42.18 46.38 -4.20 0.909          
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.