The 4550 Å band system of glyoxal. IV. Vibration–rotational analyses for 11 bands of 13C2H2O2 and determination of molecular geometries

Abstract

Rotational analyses have been carried out for 11 bands of the [Formula: see text](π*–n) system of 13C2H2O2 in absorption. Approximately 12 000 lines have been assigned, and rotational and vibrational constants have been evaluated. The following vibrational frequencies have been determined: ν2′ = 1365.17 cm−1, ν4′ = 918.81 cm−1, ν5′ = 502.48 cm−1, ν7′ = 229.40 cm−1, ν7″ = 124.61 cm−1Using the rotational constants for C2H2O2, C2HDO2, C2D2O2, 13C2H2O2, and C2H218O2, the following geometrical parameters have been evaluated: in the Ã1Au excited state, r0(CH) = 1.115 ± 0.010 Å, r0(CO) = 1.252 ± 0.016 Å, r0(CC) = 1.460 ± 0.025 Å, [Formula: see text], [Formula: see text]; in the [Formula: see text] ground state, r0(CH) = 1.109 ± 0.008 Å, r0(CO) = 1.202 ± 0.012 Å, r0(CC) = 1.527 ± 0.017 Å, [Formula: see text], [Formula: see text]. The ground state parameters are in excellent agreement with earlier electron diffraction results.