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Compare vibrational frequencies for two calculations for HCNCH2+ (2H-Azirine cation)


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

scale factors=0.8985, 0.943 -0.451 3.261 0.226 -4.547 1.479 5.575 0.206 -0.132
  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 A' A'   3118 3302 -183.1 0.945   1.156 1.607 0.719   211.01 743.06 0.284
2 A' A'   3014 3033 -18.9 0.994   1.042 1.043 -0.001 0.999   22.32 36.47 0.612
3 A' A'   1878 2577 -698.6 0.729   5.614 2.353 2.386   8.45 1427.97 0.006
4 A' A'   1430 1445 -14.5 0.990   1.073 1.079 -0.006 0.995   2.12 4.23 0.502
5 A' A'   943 998 -55.1 0.945   1.486 1.261 1.179   37.08 31.24 1.187
6 A' A'   834 953 -118.5 0.876   1.218 5.765 0.211   73.91 10.16 7.274
7 A' A'   663 788 -125.2 0.841   3.300 1.822 1.812   37.33 41.73 0.895
8 A' A'   385 538 -153.2 0.715   8.043 2.467 3.260   20.50 18.26 1.123
9 A" A"   3160 3184 -24.6 0.992   1.133 1.133 -0.000 1.000   26.13 26.77 0.976
10 A" A"   1068 1117 -48.6 0.956   1.215 1.236 -0.022 0.983   4.23 2.01 2.105
11 A" A"   809 879 -69.8 0.921   1.424 1.219 1.169   32.42 20.22 1.604
12 A" A"   493 402 91.9 1.229   1.051 1.183 0.888   33.23 1.84 18.038
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.