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Updated: Oct 19, 2025

Computation of Atmospheric Concentrations of Molecular Clusters from ab initio Thermochemistry
Published on: April 8, 2020
The molecular structure and spectroscopic properties of C3H2O and its isomers: An ab initio study
Xiaomin Song1, Meishan Wang2, Chuanlu Yang1
1School of Physics and Optoelectronics Engineering, Ludong University, Yantai 264025, China.
Abstract:
The spectroscopic parameters and anharmonic force fields of three isomers (c-H2C3O, HCCCHO and CH2CCO) of C3H2O have been calculated by Density Functional Theory (B3LYP, CAM-B3LYP, wB97XD) and second-order Møller-Plesset perturbation theory (MP2) combining with 6-311++G (3df, 3pd) and aug-cc-pVTZ basis sets. The equilibrium geometries, energies, rotational constants, harmonic and fundamental frequencies, and centrifugal distortion constants of three isomers of C3H2O are calculated and compared with the existed results. The anharmonic constants, vibration-rotation interaction constants, Coriolis coupling constants and force constants of three isomers of C3H2O are firstly predicted. The ingredients of complex vibration modes, and infrared spectral characteristics of three isomers as well as the relationship between structure and spectroscopic properties are detailedly discussed.
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