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Calculated Energies of Hydrogen Bonds

CCSD(T)/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) -265.496537 -189.266813 -76.207850 0.021874 57.4  kJ mol-1
Vibrational zero point energy (cm-1) 12676 7092 4484 -1100 -13.2  kJ mol-1
Total         44.3  kJ mol-1