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Calculated Energies of Hydrogen Bonds

B3LYP/TZVP

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) -266.304965 -76.460622 -189.831630 0.012713 33.4  kJ mol-1
Vibrational zero point energy (cm-1) 12080 4487 7058 -535 -6.4  kJ mol-1
Total         27.0  kJ mol-1