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Compare vibrational frequencies for two calculations for CH3 (Methyl 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'   2951 3036 -84.5 0.972   1.008 1.008 0.000 1.000   0.00 0.00 0.00     123.70 106.14 17.56 1.165
2 A2" A2"   277 380 -103.2 0.728     1.236       83.24 93.99 -10.76 0.886     0.00    
3 E' E'   3110 3214 -103.7 0.968   1.119 1.119 0.000 1.000   11.66 4.23 7.43 2.755   37.18 31.29 5.89 1.188
4 E' E'   3110 3214 -103.7 0.968     1.119       11.66 4.23 7.43 2.755     31.29    
5 E' E'   1384 1396 -12.8 0.991   1.102 1.102 -0.000 1.000   0.55 2.35 -1.80 0.235   3.76 3.79 -0.04 0.990
6 E' E'   1384 1396 -12.8 0.991     1.102       0.55 2.35 -1.80 0.235     3.79    
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.