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Department of Chemistry and School of Molecular Science (BK21), KAIST, Daejeon 305-701, KoreaReceived April 8, 2002The conformation dependences of basis set superposition errors (BSSE) for 1,2-difluoroethane (DFE) and 1,2-dimethoxyethane (DME) molecules have been estimated using counterpoise method at the Moller-Plessetsecond order perturbation (MP2) level of theory with various basis sets, assuming that all BSSE dependenceson conformations are due to the change in CC bond. The BSSE on the energy differences between eclipsed andgauche forms of DFE are in the range of 0.2-1.2 kcal/mol and those between local minima, gauche and antiforms, are less than 0.2 kcal/mol. For the larger DME molecule, the BSSE differences between local minimaare still less than 0.4 kcal/mol, but may not be ignored compared to the energy differences of 0.2-3.0 kcal/molbetween conformers.Key Words :Intramolecular BSSE, Counterpoise correction, MP2 calculations, 1,2-Difluoroethane, 1,2-DimethoxyethaneIntroductionTheoretical studies on conformations imply that usingextended basis sets with diffuse and multiple polarizationfunctions is more important than the high-level treatment ofelectron correlations.

Effects of Intramolecular Basis Set Superpositon Error on Conformational Energy Difference of 1,2-Difluoroethane and 1.2-Dimethoxyethane