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Calculated Energies of Hydrogen Bonds

B3LYP_cp/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) -266.307806 -76.464155 -189.841391 0.002261 5.9  kJ mol-1
Vibrational zero point energy (cm-1) 12068 4523 7135 -411 -4.9  kJ mol-1
Total         1.0  kJ mol-1