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Calculated product of the moments of inertia

The moment of inertia is a measure of how much torque it takes to spin the molecule. The product of the three moments of inertia is used in the calculation of the molecular Entropy. This comparison of products of moments of inertia illustrates how well a given method/basis set performs at reproducing the experimental geometry. The three rotational constants (A,B,C for polyatomic species, only B for linear species) are inversely related to the moments of inertia (IA,IB,IC). See the section on the rotational contribution to the partition function in the thermochemistry page (Page I.D.) for more information.

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Species in the CCCBDB