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Calculated Energies of Hydrogen Bonds

B3LYP/3-21G

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

Energy components

Dimer Donor Acceptor difference
Energy (hartrees) -264.718539 -188.686990 -75.973965 0.057585 151.2  kJ mol-1
Vibrational zero point energy (cm-1) 12387 6870 4182 -1335 -16.0  kJ mol-1
Total         135.2  kJ mol-1