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

HF_cp/6-311+G(3df,2pd)

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

Energy components

Dimer Donor Acceptor difference
Energy (hartrees) -189.977412 -76.059070 -113.913221 0.005121 13.4  kJ mol-1
Vibrational zero point energy (cm-1) 10864 4593 5705 -566 -6.8  kJ mol-1
Total         6.7  kJ mol-1