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Compare vibrational frequencies for two calculations for NH3NH3 (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 Ag Ag   3434 3438 -4.1 0.999   1.092 1.090 0.001 1.001   0.00 0.00 0.00            
2 Ag Ag   3312 3293 18.9 1.006   1.027 1.027 -0.000 1.000   0.00 0.00 0.00            
3 Ag Ag   1667 1662 5.0 1.003   1.061 1.059 0.003 1.002   0.00 0.00 0.00            
4 Ag Ag   1120 1136 -16.3 0.986   1.165 1.157 0.008 1.007   0.00 0.00 0.00            
5 Ag Ag   398 466 -68.1 0.854   1.094 1.101 -0.007 0.994   0.00 0.00 0.00            
6 Ag Ag   114 145 -31.0 0.787   4.592 4.744 -0.152 0.968   0.00 0.00 0.00            
7 Au Au   3431 3447 -15.1 0.996   1.091 1.089 0.002 1.001   0.81 1.55 -0.73 0.525          
8 Au Au   1678 1677 1.3 1.001   1.068 1.068 0.000 1.000   42.24 38.45 3.78 1.098          
9 Au Au   211 248 -36.7 0.852   1.035 1.036 -0.000 1.000   139.14 132.33 6.81 1.051          
10 Au Au   77 99 -21.8 0.780   1.014 1.015 -0.001 0.999   28.71 31.93 -3.22 0.899          
11 Bg Bg   3431 3446 -15.1 0.996   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   98 133 -34.9 0.738   1.093 1.101 -0.007 0.994   0.00 0.00 0.00            
14 Bu Bu   3434 3438 -4.4 0.999   1.092 1.090 0.002 1.001   21.37 30.20 -8.82 0.708          
15 Bu Bu   3313 3297 15.9 1.005   1.027 1.027 0.000 1.000   8.90 14.70 -5.81 0.605          
16 Bu Bu   1651 1638 13.0 1.008   1.066 1.066 0.001 1.001   30.67 23.79 6.88 1.289          
17 Bu Bu   1100 1109 -9.1 0.992   1.180 1.180 -0.000 1.000   458.37 405.67 52.70 1.130          
18 Bu Bu   50 97 -47.4 0.512   1.042 1.044 -0.002 0.998   285.18 321.79 -36.60 0.886          
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.