Bond distances are given in Ångstroms (Å) and bond angles and dihedral angles in degrees (°). Surface areas are given in (Ångstroms)2 and volumes in (Ångstroms)3. 1 Ångstrom = 1.889762 atomic units
Total energies from Heats of formation from semi-empirical calculations are typically given in kcal/mol, but are also available in atomic units (hartrees) and in kJ/mol. Strain energies from molecular mechanics calculations are typically given in kcal/mol, but are also available in atomic units (hartrees) and in kJ/mol.
Orbital energies from Orbital energies from semi-empirical calculations are given in electron volts (eV).
Electron densities and spin densities are given in electrons/(atomic units)3. Dipole moments are given in debyes. Atomic charges are given in electrons. Electrostatic potentials are given in kcal/mol.
Vibrational frequencies are given in wavenumbers (cm-1). |
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