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_cp_opt/3-21G

Dimer H Donor H Acceptor comment
HCOOHH2O Formic acid water dimer HCOOH Formic acid H2O Water

Energy components

Dimer Donor Acceptor difference
Energy (hartrees) -263.306546 -187.688680 -75.585960 0.031906 83.8  kJ mol-1
Vibrational zero point energy (cm-1) 12589 7040 4327 -1222 -14.6  kJ mol-1
Total         69.1  kJ mol-1