For 1S, all structures within 0.7 kcal/mol of the most stable structure were ZZ isomers. The most stable conformation of ZZ was the syn/syn conformation. The relative energies of the most stable EZ and EE conformers were 0.84 and 1.22 kcal/mol, respectively. These values are in reasonable agreement with those obtained from the van't Hoff analysis. Based on the calculated Gibbs free energies of the conformer ensemble, the predicted distribution ratio of ZZ:EZ:EE was 67:27:5, which closely matches the experimental values. This agreement validates the computational approach.