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_opt/6-31+G**

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

Energy components

Dimer Donor Acceptor difference
Energy (hartrees) -190.467932 -76.244393 -114.216146 0.007392 19.4  kJ mol-1
Vibrational zero point energy (cm-1) 10895 4550 5701 -644 -7.7  kJ mol-1
Total         11.7  kJ mol-1