return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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Calculated Energies of Hydrogen Bonds

CCSD(T)/6-31G*

Dimer H Donor H Acceptor comment
H2OCH3OH water methanol dimer H2O Water CH3OH Methyl alcohol

Energy components

Dimer Donor Acceptor difference
Energy (hartrees) -191.594317 -76.207850 -115.374689 0.011778 30.9  kJ mol-1
Vibrational zero point energy (cm-1) 16163 4484 10931 -748 -8.9  kJ mol-1
Total         22.0  kJ mol-1