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Calculated Energies of Hydrogen Bonds

MP2_cp_opt/6-31G*

Dimer H Donor H Acceptor comment
HCOOHH2O Formic acid water dimer HCOOH Formic acid H2O Water

Energy components

Dimer Donor Acceptor difference
Energy (hartrees) -265.454463 -189.232379 -76.196848 0.025236 66.3  kJ mol-1
Vibrational zero point energy (cm-1) 12505 6998 4447 -1061 -12.7  kJ mol-1
Total         53.6  kJ mol-1