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Compare vibrational frequencies for two calculations for HCCCN+ (Cyanoacetylene 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 Σ Σ   3154 4010 -855.7 0.787   1.132 7.743 -6.612 0.146   201.13 4145.41 -3944.28 0.049          
2 Σ Σ   1807 3100 -1292.6 0.583   7.492 1.230 6.262 6.093   100.07 36.56 63.52 2.738          
3 Σ Σ   1542 2339 -797.0 0.659   11.713 6.193 5.520 1.891   428.74 718.23 -289.50 0.597          
4 Σ Σ   848 897 -48.9 0.945   8.842 8.957 -0.116 0.987   43.99 148.50 -104.51 0.296          
5 Π Π   829 925 -95.9 0.896   1.367 1.278 0.088 1.069   12.83 27.92 -15.09 0.460          
6 Π Π   631 719 -88.7 0.877   1.292 10.332 -9.040 0.125   64.38 13.56 50.82 4.747          
7 Π Π   440 609 -169.0 0.722   7.781 11.807 -4.026 0.659   3.81 0.12 3.69 30.870          
8 Π Π   432 436 -3.9 0.991   6.899 1.309 5.589 5.269   9.34 41.05 -31.71 0.228          
9 Π Π   201 244 -42.7 0.825   5.327 5.426 -0.098 0.982   0.02 0.49 -0.47 0.033          
10 Π Π   200 240 -39.3 0.836   6.179 4.652 1.527 1.328   0.22 0.43 -0.21 0.514          
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.