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/aug-cc-pVTZ

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

Energy components

Dimer Donor Acceptor difference
Energy (hartrees) -264.919609 -188.839145 -76.061203 0.019261 50.6  kJ mol-1
Vibrational zero point energy (cm-1) 12618 7257 4592 -769 -9.2  kJ mol-1
Total         41.4  kJ mol-1