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Compare vibrational frequencies for two calculations for C3H3 (Propargyl 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   3261 3373 -111.4 0.967   1.123 1.188 -0.065 0.945   41.59 58.43 -16.84 0.712          
2 A1 A1   2992 3074 -82.3 0.973   1.050 1.051 -0.000 1.000   8.31 1.75 6.57 4.763          
3 A1 A1   1735 2266 -531.1 0.766   7.328 5.227 2.101 1.402   18.58 8.17 10.41 2.274          
4 A1 A1   1432 1429 3.4 1.002   1.170 1.168 0.002 1.002   0.64 0.02 0.63 40.012          
5 A1 A1   987 1013 -26.7 0.974   4.176 4.315 -0.139 0.968   4.06 11.18 -7.12 0.363          
6 B1 B1   594 599 -4.4 0.993   1.340 1.216 0.124 1.102   44.91 18.61 26.30 2.413          
7 B1 B1   396 560 -164.1 0.707   1.135 1.458 -0.323 0.778   60.23 94.53 -34.30 0.637          
8 B1 B1   360 405 -45.3 0.888   6.373 3.641 2.732 1.750   1.00 5.55 -4.55 0.180          
9 B2 B2   3079 3177 -98.1 0.969   1.119 1.120 -0.001 0.999   5.25 0.46 4.79 11.396          
10 B2 B2   1008 1035 -26.7 0.974   1.415 1.494 -0.079 0.947   1.25 0.36 0.89 3.466          
11 B2 B2   616 717 -101.8 0.858   1.238 1.246 -0.007 0.994   55.86 54.63 1.23 1.022          
12 B2 B2   330 386 -56.6 0.853   2.885 2.579 0.306 1.119   5.19 5.64 -0.45 0.920          
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.