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Compare vibrational frequencies for two calculations for CH3D (methane-d)


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

scale factors=0.8985, 0.943 1.226 0.330 0.330
  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 A1 A1   2899 3063 -163.9 0.946   1.038 1.103 -0.064 0.942   11.87 19.69 0.603
2 A1 A1   2156 2933 -777.1 0.735   2.234 1.008 2.216   12.08 0.00  
3 A1 A1   1331 1333 -2.4 0.998   1.163 1.178 -0.015 0.987   11.09 15.99 0.693
4 E E   2965 3062 -97.1 0.968   1.103 1.103 0.000 1.000   39.65 19.70 2.013
5 E E   2965 3062 -97.1 0.968   1.103 1.103 0.000 1.000   39.65 19.70 2.013
6 E E   1474 1532 -58.7 0.962   1.048 1.008 0.040 1.039   1.94 0.00  
7 E E   1474 1532 -58.7 0.962   1.048 1.008 0.040 1.039   1.94 0.00  
8 E E   1177 1333 -155.9 0.883   1.508 1.178 1.280   6.75 15.99 0.422
9 E E   1177 1333 -155.9 0.883   1.508 1.178 1.280   6.75 15.99 0.422
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.