Structures and stabilities of C5H2 isomers: quantum chemical studies

Research was conducted to study the isomers of the carbon-rich molecule C5H2 utilizing coupled-cluster approximation-based techniques. The structures were optimized at the coupled-cluster singles and doubles level. Analytic calculation of second derivatives was utilized to measure harmonic vibrational frequencies. Results suggested that estimates of the rotational constants and vibrational frequencies should facilitate experimental identification of the compounds.