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)_cp/3-21G

Dimer H Donor H Acceptor comment
H2OH2CO water formaldehyde dimer H2O Water H2CO Formaldehyde

Energy components

Dimer Donor Acceptor difference
Energy (hartrees) -189.175771 -75.717035 -113.457018 0.001719 4.5  kJ mol-1
Vibrational zero point energy (cm-1) 11148 4304 5724 -1119 -13.4  kJ mol-1
Total         -8.9  kJ mol-1