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: Calculated > Energy > Optimized > Hydrogen bonds

Calculated Energies of Hydrogen Bonds

PBEPBE/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) -190.800885 -76.378111 -114.414784 0.007990 21.0  kJ mol-1
Vibrational zero point energy (cm-1) 10758 4529 5571 -659 -7.9  kJ mol-1
Total         13.1  kJ mol-1