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Compare vibrational frequencies for two calculations for BH3NH3 (borane ammonia)


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 A1 A1   3318 3290 27.5 1.008   1.029 1.028 0.001 1.001   14.02 9.95 4.07 1.409   77.14 78.64 -1.50 0.981
2 A1 A1   2300 2389 -89.4 0.963   1.020 1.022 -0.002 0.998   88.38 67.77 20.60 1.304     105.18    
3 A1 A1   1333 1320 13.8 1.010   1.187 1.186 0.001 1.001   181.19 150.32 30.86 1.205   2.07 4.37 -2.30 0.474
4 A1 A1   1150 1161 -11.7 0.990   1.140 1.153 -0.013 0.989   173.52 108.61 64.91 1.598     6.13    
5 A1 A1   543 635 -91.8 0.855   4.967 4.720 0.247 1.052   34.66 14.29 20.38 2.426   2.32 3.25 -0.93 0.713
6 A2 A2   228 255 -26.6 0.896   1.008 1.008 0.000 1.000   0.00 0.00 0.00       0.00    
7 E E   3430 3420 9.6 1.003   1.094 1.092 0.001 1.001   42.17 40.58 1.59 1.039   46.22 42.71 3.51 1.082
8 E E   3428 3420 8.0 1.002   1.094 1.092 0.001 1.001   42.13 40.58 1.55 1.038     42.71    
9 E E   2340 2461 -120.5 0.951   1.118 1.119 -0.000 1.000   322.37 226.03 96.34 1.426   50.71 45.00 5.71 1.127
10 E E   2340 2461 -120.8 0.951   1.118 1.119 -0.000 1.000   322.40 226.03 96.38 1.426     45.00    
11 E E   1651 1636 15.1 1.009   1.056 1.055 0.001 1.001   35.57 34.05 1.52 1.045   7.19 8.20 -1.01 0.877
12 E E   1651 1636 15.3 1.009   1.056 1.055 0.001 1.001   35.56 34.05 1.51 1.044     8.20    
13 E E   1162 1167 -4.7 0.996   1.076 1.066 0.009 1.009   16.16 5.80 10.37 2.789   16.37 17.12 -0.75 0.956
14 E E   1162 1167 -4.6 0.996   1.076 1.066 0.009 1.009   16.17 5.80 10.38 2.790     17.12    
15 E E   1017 1036 -19.0 0.982   1.301 1.327 -0.026 0.980   54.49 45.10 9.40 1.208   15.63 14.34 1.29 1.090
16 E E   1018 1036 -18.7 0.982   1.301 1.327 -0.026 0.980   54.52 45.10 9.42 1.209     14.34    
17 E E   611 623 -11.6 0.981   1.044 1.045 -0.001 0.999   2.07 3.02 -0.95 0.686   0.92 0.81 0.11 1.135
18 E E   612 623 -10.7 0.983   1.044 1.045 -0.001 0.999   2.05 3.02 -0.97 0.679     0.81    
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.