Abstract
The structure of HOCH2CH2O has been studied at the B3LYP/6-31G(d,p) level of theory. Two conformers were found, the more stable of which possesses an intramolecular hydrogen bond. The activation energy for carbon–carbon bond fission was studied using the complete basis set approaches CBS-4 and CBS-q, and modified versions thereof. The low activation barrier of about 8 kcal/mol supports the experimental finding that dissociation is the major fate of the HOCH2CH2O radical at ambient pressure and temperature.