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

HF/STO-3G

Dimer H Donor H Acceptor comment
H2ONH3 Water Ammonia Dimer H2O Water NH3 Ammonia

Energy components

Dimer Donor Acceptor difference
Energy (hartrees) -130.430721 -74.965901 -55.455420 0.009400 24.7  kJ mol-1
Vibrational zero point energy (cm-1) 12322 4369 7191 -762 -9.1  kJ mol-1
Total         15.6  kJ mol-1