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Compare vibrational frequencies for two calculations for HN3+ (Hydrazoic acid cation)


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 A' A'   3208 3271 -62.5 0.981   1.076 13.350 -12.274 0.081   186.62 47.29 139.32 3.946   68.88 293.23 -224.35 0.235
2 A' A'   1903 3161 -1258.4 0.602   12.050 1.078 10.971 11.174   0.71 172.20 -171.49 0.004   32.47 88.98 -56.51 0.365
3 A' A'   1280 1265 15.3 1.012   1.198 1.205 -0.007 0.995   98.84 86.91 11.93 1.137   7.86 8.87 -1.00 0.887
4 A' A'   775 686 89.2 1.130   12.393 12.458 -0.065 0.995   7.76 5.02 2.74 1.547   1.37 4.08 -2.71 0.335
5 A' A'   407 476 -69.2 0.855   6.334 5.760 0.574 1.100   16.50 26.56 -10.06 0.621   1.18 1.27 -0.10 0.922
6 A" A"   383 446 -62.8 0.859   6.600 6.209 0.391 1.063   1.91 3.97 -2.06 0.481   0.51 0.89 -0.38 0.575
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.