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Calculated Energies of Hydrogen Bonds

HF/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) -264.905990 -76.059070 -188.843165 0.003754 9.9  kJ mol-1
Vibrational zero point energy (cm-1) 12274 4593 7307 -374 -4.5  kJ mol-1
Total         5.4  kJ mol-1