Structure, stability, and vibrational fundamentals of low-lying isomers of C6H7+

► Relative energy of isomers of C6H7+ has been determined by CCSD(T)//B3LYP/aug-cc-pVTZ. ► Anharmonic vibrational wavenumbers of isomers of C6H7+. ► Charge analysis of isomers of C6H7+.