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Compare vibrational frequencies for two calculations for NH4 (Ammonium radical)


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   2623 2574 48.9 1.019   1.008 1.008 0.000 1.000   0.00 0.00 0.00     166.84 254.14 -87.29 0.657
2 E E   1408 1351 57.1 1.042   1.008 1.008 0.000 1.000   0.00 0.00 0.00     962.13 503.95 458.18 1.909
3 E E   1408 1351 57.1 1.042   1.008 1.008 0.000 1.000   0.00 0.00 0.00     962.13 503.95 458.18 1.909
4 T2 T2   1667 2143 -475.8 0.778   1.226 1.155 0.071 1.062   5368.86 1482.92 3885.93 3.620   44924.52 1405.53 43518.98 31.963
5 T2 T2   1667 2143 -475.8 0.778   1.226 1.155 0.071 1.062   5368.85 1482.92 3885.93 3.620   44924.51 1405.53 43518.98 31.963
6 T2 T2   1667 2143 -475.8 0.778   1.226 1.155 0.071 1.062   5368.85 1482.92 3885.93 3.620   44924.43 1405.53 43518.89 31.963
7 T2 T2   890 973 -82.7 0.915   1.039 1.096 -0.057 0.948   2101.48 178.08 1923.40 11.801   22552.26 34.79 22517.47 648.305
8 T2 T2   890 973 -82.7 0.915   1.039 1.096 -0.057 0.948   2101.48 178.08 1923.40 11.801   22552.27 34.79 22517.48 648.305
9 T2 T2   890 973 -82.7 0.915   1.039 1.096 -0.057 0.948   2101.50 178.08 1923.42 11.801   22552.43 34.79 22517.64 648.310
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.