Overview of molecular forces: Graph of a C=O Bond

Oliver Smart
(c) O.S. Smart 1995, all rights reserved
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Graph of the potential energy dependence for a C=O Bond


This graph shows the potential energy for a C=O bond using a harmonic potential: E_bond = K_r (r-r_eq)^2,

with the parameters given in the AMBER potential energy function. The bond constant K_r is 570 kcal/(molÅ^2) and the equilibrium bond length is 1.229 Å ((1 Å = 1*10^-10 metre)) . The dashed red lines indicates an energy of 0.29 kcal/mol which is equal to 1/2RT at a temperature of 300K. This is the energy that an individual degree of freedom can expect at this temperature and indicates that a this bond could be expect to be undergoing vibrations of the order of 0.03 Å at room temperature.