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Calculated Energies of Hydrogen Bonds

B3LYPultrafine_cp_opt/3-21G

Dimer H Donor H Acceptor comment
H2OHCOOH Water formic acid dimer 2 H2O Water HCOOH Formic acid to O=C

Energy components

Dimer Donor Acceptor difference
Energy (hartrees) -264.678470 -75.973965 -188.686990 0.017516 46.0  kJ mol-1
Vibrational zero point energy (cm-1) 12124 4182 6870 -1072 -12.8  kJ mol-1
Total         33.2  kJ mol-1