A theoretical study of the structure and properties of carbon trioxide

An ab initio LOGO MO SCF calculation with a full geometry search is carried out on CO ₃. The structure is determined to have C _2v symmetry with CO bond lengths of 1.265 Å and 1.473 Å and a bond angle of 66.35°. The unique oxygen atom is apparently of the carbonyl type and there is a weak bond between the symmetry equivalent oxygens. The electronic and geometrical properties, dipole moment derivatives and valence force field constants of CO ₃ are discussed.