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III.G.7. (XIII.B.3.) (XIII.D.5.)

Compare vibrational frequencies for two calculations for NH3NH3 (Ammonia Dimer)

A = HF/6-31G*

B = MP2FC/6-31G*

  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 Ag Ag   3434 3438 -4.6 0.999   1.092 1.090 0.001 1.001   0.00 0.00 0.00  
2 Ag Ag   3311 3293 18.5 1.006   1.027 1.027 -0.000 1.000   0.00 0.00 0.00  
3 Ag Ag   1667 1662 5.1 1.003   1.061 1.059 0.003 1.002   0.00 0.00 0.00  
4 Ag Ag   1121 1136 -15.9 0.986   1.165 1.156 0.008 1.007   0.00 0.00 0.00  
5 Ag Ag   399 466 -67.7 0.855   1.094 1.101 -0.007 0.993   0.00 0.00 0.00  
6 Ag Ag   114 145 -31.1 0.786   4.593 4.747 -0.154 0.968   0.00 0.00 0.00  
7 Au Au   3431 3446 -15.7 0.995   1.090 1.089 0.001 1.001   0.80 1.55 -0.75 0.516
8 Au Au   1678 1677 1.3 1.001   1.068 1.068 0.000 1.000   42.21 38.44 3.77 1.098
9 Au Au   212 248 -35.9 0.855   1.035 1.036 -0.000 1.000   139.57 132.46 7.12 1.054
10 Au Au   80 99 -18.9 0.809   1.014 1.015 -0.001 0.999   28.36 31.80 -3.44 0.892
11 Bg Bg   3431 3446 -15.8 0.995   1.091 1.089 0.001 1.001   0.00 0.00 0.00  
12 Bg Bg   1667 1663 3.8 1.002   1.064 1.062 0.002 1.002   0.00 0.00 0.00  
13 Bg Bg   101 133 -32.7 0.755   1.093 1.101 -0.007 0.994   0.00 0.00 0.00  
14 Bu Bu   3433 3438 -4.9 0.999   1.092 1.091 0.001 1.001   21.40 30.30 -8.90 0.706
15 Bu Bu   3313 3297 15.4 1.005   1.027 1.027 0.000 1.000   8.87 14.71 -5.84 0.603
16 Bu Bu   1651 1638 13.2 1.008   1.066 1.066 0.001 1.001   30.65 23.78 6.87 1.289
17 Bu Bu   1100 1109 -8.6 0.992   1.180 1.180 -0.000 1.000   457.99 405.62 52.38 1.129
18 Bu Bu   54 97 -42.6 0.561   1.042 1.044 -0.002 0.998   285.31 321.92 -36.61 0.886
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.