Infrared, Raman and DFT vibrational spectroscopic studies of C 60 F 36 and C 60 F 48 Alexey A. Popov, †, * Vladimir M. Senyavin, † Olga V. Boltalina ¥,§ * Konrad Seppelt, § Johann Spandl, § Charles S. Feigerle # and Robert N. Compton # Supplementary information Table S1. DFT-optimized Cartesian coordinates of D 3 and S 6 isomers of C 60 F 48 Details of vibrational calculation Table S2. Scaling factors Table S3. Calculated and experimental vibrational frequencies and relative intensities of D 3 - C 60 F 48 , PED normal mode analysis Table S4. Calculated vibrational frequencies and relative intensities of S 6 -C 60 F 48 Figure S1, Table S5. Calculated relative isomers of C 60 F 36 isomers with three benzene rings Figure S2. 19 F NMR spectra of C 60 F 36 samples Table S6. DFT-optimized Cartesian coordinates of C 3 (N64), C 1 and T isomers of C 60 F 36 Figure S3. Calculated IR and Raman spectra of C 3 (N64), C 1 and T isomers of C 60 F 36 Tale S7. Calculated and experimental vibrational frequencies and relative intensities of C 3 - C 60 F 36 , PED normal mode analysis Table S8. Calculated vibrational frequencies and relative intensities of T-C 60 F 36 Table S9. Calculated vibrational frequencies and relative intensities of C 1 -C 60 F 36