This Zip file contains the cartesian coordinates of optimized stationary points of the O(3P, 1D) + HCCCN(X1Σ+) potential energy surface published in our article “Reactions O(3P, 1D) + HCCCN(X1Σ+) (Cyanoacetylene): Crossed-Beam and Theoretical Studies and Implications for the Chemistry of Extraterrestrial Environments” (J. Phys. Chem. A 2023, 127, 3, 685–703), that can be found in https://doi.org/10.1021/acs.jpca.2c07708. All calculations have been performed with Gaussian 09, Revision D.01. All structures have been optimized at B3LYP/aug-cc-pVTZ level of theory.