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Calculated Energies of Hydrogen Bonds

MP2_cp_opt/6-311+G(3df,2pd)

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) -265.803205 -76.323142 -189.474847 0.005216 13.7  kJ mol-1
Vibrational zero point energy (cm-1) 12040 4510 7098 -432 -5.2  kJ mol-1
Total         8.5  kJ mol-1