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The molecular geometry, vibrational spectra, and gauge including atomic orbital (GIAO), individual gauges for atoms in molecules (IGAIM), and continuous set of gauge transformations (CSGT)  1 H and  13 C chemical shift values of ethyl 6-chloro-2-oxo-2H-chromene-3-carboxylate (C 12 H 9 ClO 4 -(I)) and ethyl 6-bromo-2-oxo-2H-chromene-3-carboxylate (C 12 H 9 BrO 4 -(II)) in the ground state have been calculated by using the Hartree-Fock (HF) and density functional method (B3LYP) with 6- 31G+(d,p) basis set. The results of the optimized molecular structure are presented and compared with the experimental X-ray diffraction. The computed vibrational frequencies were used to determine the types of molecular motions associated with the spectra of the experimental bands observed. Also, calculated  1 H and  13 C chemical shift values were compared with the experimental ones.

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Molecular Structure, Vibrational Spectra and Chemical Shift Properties of C 12 H 9 ClO 4  and C 12 H 9 BrO 4  Crystals by Density Functional Theory and ab initio Hartree-Fock Calculations