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Compare vibrational frequencies for two calculations for NH4Cl (Ammonium chloride)


A = HF/6-31G*
B = MP2/6-31G*

scale factors=0.8985, 0.943 0.230
  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 A1 A1   3318 3307 11.5 1.003   1.027 1.027 0.000 1.000   5.38 5.53 0.973
2 A1 A1   2466 2207 258.1 1.117   1.039 1.042 -0.003 0.997   1035.31 1652.86 0.626
3 A1 A1   1144 1151 -6.2 0.995   1.188 1.197 -0.009 0.993   199.93 134.36 1.488
4 A1 A1   165 198 -32.3 0.836   5.384 5.154 1.045   9.77 23.59 0.414
5 E E   3438 3451 -12.6 0.996   1.092 1.091 0.001 1.001   10.40 15.64 0.665
6 E E   3438 3451 -12.6 0.996   1.092 1.091 0.001 1.001   10.40 15.64 0.665
7 E E   1654 1641 13.1 1.008   1.064 1.063 0.001 1.001   28.88 29.04 0.994
8 E E   1654 1641 13.1 1.008   1.064 1.063 0.001 1.001   28.88 29.04 0.994
9 E E   629 777 -148.5 0.809   1.048 1.050 -0.002 0.998   110.90 100.23 1.106
10 E E   629 777 -148.5 0.809   1.048 1.050 -0.002 0.998   110.90 100.23 1.106
11 E E   219 252 -32.6 0.871   1.066 1.069 -0.003 0.997   22.61 22.21 1.018
12 E E   219 252 -32.6 0.871   1.066 1.069 -0.003 0.997   22.61 22.21 1.018
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.