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

CCSD(T)/6-311G*

Dimer H Donor H Acceptor comment
H2OH2O water dimer H2O Water H2O Water

Energy components

Dimer Donor Acceptor difference
Energy (hartrees) -152.505644 -76.246720 -76.246720 0.012205 32.0  kJ mol-1
Vibrational zero point energy (cm-1) 9972 4566 4566 -840 -10.0  kJ mol-1
Total         22.0  kJ mol-1