return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Home > Geometry > Comparisons > Products of moments of inertia OR Comparisons > Geometry > Rotation > Products of moments of inertia

Compare the 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.

Please enter the chemical formula

Rules for chemical formula

Species in the CCCBDB