return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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Calculated Energies of Hydrogen Bonds

B3LYP_cp/3-21G

Dimer H Donor H Acceptor comment
H2OHCOOH Water formic acid dimer 1 H2O Water HCOOH Formic acid to O-C

Energy components

Dimer Donor Acceptor difference
Energy (hartrees) -264.673377 -75.973965 -188.686990 0.012422 32.6  kJ mol-1
Vibrational zero point energy (cm-1) 12022 4182 6870 -970 -11.6  kJ mol-1
Total         21.0  kJ mol-1