| Name | Formula | Alpha Formula | Edge | Filename | Citation |
| Perflurocyclohexane | c-C6F12 | C6F12 | C 1s | fd-0cckk.os | RI&88 |
| Perflurocyclohexane | c-C6F12 | C6F12 | F 1s | fd-0ffkk.os | IM&88 |
| perfluorohexane | C6F14 | C6F14 | C 1s | fh-0cckk.os | RI&88 |
| perfluorohexane | C6F14 | C6F14 | F 1s | fh-0ffkk.os | IM&88 |
| Difluorobenzene | c-C6H4F2 | C6F2H4 | C 1s | df-0cckk.os | HF&87 |
| Difluorobenzene | c-C6H4F2 | C6F2H4 | F 1s | df-0ffkk.os | HF&87 |
| Trifluorobenzene(1,3,5-) | c-C6F3H3 | C6F3H3 | C 1s | tf-0cckk.os | HF&87 |
| Trifluorobenzene(1,3,5-) | c-C6F3H3 | C6F3H3 | F 1s | tf-0ffkk.os | HF&87 |
| Tetrafluorobenzene | c-C6F4H2 | C6F4H2 | C 1s | tb-0cckk.os | HF&87 |
| Tetrafluorobenzene | c-C6F4H2 | C6F4H2 | F 1s | tb-0ffkk.os | HF&87 |
| Pentafluorobenzene | c-C6F5H | C6F5H | C 1s | pf-0cckk.os | HF&87 |
| Pentafluorobenzene | c-C6F5H | C6F5H | F 1s | pf-0ffkk.os | HF&87 |
| Hexafluorobenzene | c-C6F6 | C6F6 | C 1s | hf-0cckk.os | HF&87 |
| Hexafluorobenzene | c-C6F6 | C6F6 | F 1s | hf-0ffkk.os | HF&87 |
| monofluorobenzene | c-C6H5F | C6FH5 | C 1s | ob-0cckk.os | HF&87 |
| monofluorobenzene | c-C6H5F | C6FH5 | F 1s | ob-0ffkk.os | HF&87 |
| Cyclohexane | c-C6H10 | C6H10 | C 1s | hg-0cckk.os | HN&86 |
| Dimethyl cyclobutene | C6H10 | C6H10 | C 1s | ya-0cckk.os | EL+98 |
| glycl-glycine | (CO2H)CH(Me)NHCOCH(Me) | C6H10N2O2 | C1s | gg-0cckk.OS | |
| glycl-glycine | (CO2H)CH(Me)NHCOCH(Me) | C6H10N2O2 | N1s | gg-0nnkk.OS | |
| glycl-glycine | (CO2H)CH(Me)NHCOCH(Me) | C6H10N2O2 | O1s | gg-0ookk.OS | |
| 4-HEXEN-3-ONE | C2H5(CO)C2H2(ME) | C6H10O | C1s | ke-0cckk.os | |
| 4-HEXEN-3-ONE | C2H5(CO)C2H2(ME) | C6H10O | O1s | ke-0ookk.os | |
| cyclohexanone | c-C6H10O | C6H10O | C 1s | kd-0cckk.os | FH94 |
| cyclohexanone | c-C6H10O | C6H10O | O 1s | kd-0ookk.os | FH94 |
| DABCO: 1,4diazabicyclo[2,2,2]octane | C6H12N2 | C6H12N2 | C 1s | va-0cckk.os | RUH95 |
| DABCO: 1,4diazabicyclo[2,2,2]octane | C6H12N2 | C6H12N2 | N 1s | va-0nnkk.os | RUH95 |
| n-Hexane | C6H14 | C6H14 | C 1s | nh-0cckk.os | HI87 |
| isopropyl ether | [(CH3)2CH]2O | C6H14O | C 1s | ie-0cckk.os | UH&95b |
| isopropyl ether | [(CH3)2CH]2O | C6H14O | O 1s | ie-0ook .os | UH&95b |
| bis(dimethylamino)dimethylsilane | Me2Si[NMe2]2 | C6H16N2Si | C 1s | uj-0cckk.os | UH+94b |
| bis(dimethylamino)dimethylsilane | Me2Si[NMe2]2 | C6H16N2Si | N 1s | uj-0nnkk.os | UH+94b |
| bis(dimethylamino)dimethylsilane | Me2Si[NMe2]2 | C6H16N2Si | Si 2p | uj-0sill.os | UH+94b |
| triethylsilanol | Et3SiOH | C6H16OSi | C 1s | uc-0cckk.os | UH94a |
| trimethylsilyloxy-N=CMe2 | Me3SiON=C(Me)2 | C6H18NOSi | C 1s | ux-0cckk.os | UH+94b |
| trimethylsilyloxy-N=CMe2 | Me3SiON=C(Me)2 | C6H18NOSi | O 1s | ux-0ookk.os | UH+94b |
| trimethylsilyloxy-N=CMe2 | Me3SiON=C(Me)2 | C6H18NOSi | Si 2p | ux-0sill.os | UH+94b |
| tri-cyclo-dimethylsiloxyl | c-(O-Si(CH3)2)3 | C6H18O3Si3 | C 1s | ud-0cckk.os | UH94a |
| tri-cyclo-dimethylsiloxyl | c-(O-Si(CH3)2)3 | C6H18O3Si3 | O 1s | ud-0ookk.os | UH94a |
| tri-cyclo-dimethylsiloxyl | c-(O-Si(CH3)2)3 | C6H18O3Si3 | Si 2p | ud-0sill.os | UH94a |
| hexamethyl disiloxane | O(SiMe3)2 | C6H18OSi2 | C 1s | ss-0cckk.os | UT+97 |
| hexamethyl disiloxane | O(SiMe3)2 | C6H18OSi2 | O 1s | ss-0ookk.os | UT+97 |
| hexamethyl disiloxane | O(SiMe3)2 | C6H18OSi2 | Si 2p | ss-0sill.os | UT+97 |
| hexamethyldisilane | (CH3)3SiSi(CH3)3 | C6H18Si2 | C 1s | si-0cckk.os | W92 |
| hexamethyldisilane | (CH3)3SiSi(CH3)3 | C6H18Si2 | Si 2p | si-0sil3.os | W92 |
| 2,1,3-benzotrithiadiazole | C6H4SN2 | C6H4N2S | C 1s | bw-0cckk.os | HD&91 |
| 2,1,3-benzotrithiadiazole | C6H4SN2 | C6H4N2S | N 1s | bw-0nnkk.os | HD&91 |
| 2,1,3-benzotrithiadiazole | C6H4SN2 | C6H4N2S | S 2p,2s | bw-0sskk.os | HD&91 |
| S-naphthalene | C6H4N2S2 | C6H4N2S2 | C 1s | bl-0cckk.os | HD&91 |
| S-naphthalene | C6H4N2S2 | C6H4N2S2 | N 1s | bl-0nnkk.os | HD&91 |
| S-naphthalene | C6H4N2S2 | C6H4N2S2 | S 2p,2s | bl-0sskk.os | HD&91 |
| 1,3,5,2,4-benzotrithiadiazepine | C6H4S3N2 | C6H4N2S3 | C 1s | bv-0cckk.os | HD&91 |
| 1,3,5,2,4-benzotrithiadiazepine | C6H4S3N2 | C6H4N2S3 | N 1s | bv-0nnkk.os | HD&91 |
| 1,3,5,2,4-benzotrithiadiazepine | C6H4S3N2 | C6H4N2S3 | S 2p,2s | bv-0sskk.os | HD&91 |
| Benzoquinone, 1,4- | C6H4O2 | C6H4O2 | C 1s | qb-0cckk.os | FH92 |
| Benzoquinone, 1,4- | C6H4O2 | C6H4O2 | O 1s | qb-0ookk.os | FH92 |
| nitro benzene | NO2C6H5 | C6H5NO2 | C 1s | nj-0cckk.os | TUH96 |
| nitro benzene | NO2C6H5 | C6H5NO2 | N 1s | nj-0nnkk.os | TUH96 |
| nitro benzene | NO2C6H5 | C6H5NO2 | O 1s | nj-0ookk.os | TUH96 |
| 2,4-hexadyne | C6H6 | C6H6 | C 1s | hv-0cckk.os | HS90 |
| Benzene | C6H6 | C6H6 | C 1s | bz-0cckk.os | HF&87 |
| meta nitroaniline | m-NO2C6H4NH2 | C6H6N2O2 | C 1s | nk-0cckk.os | TUH96 |
| meta nitroaniline | m-NO2C6H4NH2 | C6H6N2O2 | N 1s | nk-0nnkk.os | TUH96 |
| meta nitroaniline | m-NO2C6H4NH2 | C6H6N2O2 | O 1s | nk-0ookk.os | TUH96 |
| ortho nitro aniline | o-NO2C6H4NH2 | C6H6N2O2 | C 1s | ng-0cckk.os | TUH 96 |
| ortho nitro aniline | o-NO2C6H4NH2 | C6H6N2O2 | N 1s | ng-0nnkk.os | TUH 96 |
| ortho nitro aniline | o-NO2C6H4NH2 | C6H6N2O2 | O 1s | ng-0ookk.os | TUH 96 |
| para nitroaniline | p-NH2C6H4NO2 | C6H6N2O2 | C 1s | nq-0cckk.os | TUH96 |
| para nitroaniline | p-NH2C6H4NO2 | C6H6N2O2 | N 1s | nq-0nnkk.os | TUH96 |
| para nitroaniline | p-NH2C6H4NO2 | C6H6N2O2 | O 1s | nq-0ookk.os | TUH96 |
| Phenol | C6H5OH | C6H6O | C 1s | qm-0cckk.os | FH92 |
| Phenol | C6H5OH | C6H6O | O 1s | qm-0ookk.os | FH92 |
| Hydroquinone | C6H4(OH)2 | C6H6O2 | C 1s | qh-0cckk.os | FH92 |
| Hydroquinone | C6H4(OH)2 | C6H6O2 | O 1s | qh-0ookk.os | FH92 |
| Aniline | C6H5NH2 | C6H7N | C 1s | ay-0cckk.os | TUH96 |
| Aniline | C6H5NH2 | C6H7N | N 1s | ay-0nnkk.os | TUH96 |
| 1,3-cyclohexadiene | c-C6H8 | C6H8 | C 1s | hc-0cckk.os | H91 |
| 1,4-cyclohexadiene | c-C6H8 | C6H8 | C 1s | hd-0cckk.os | H91 |
| Cyclohexene | c-C6H8 | C6H8 | C 1s | ch-0cckk.os | HR89,H91 |
| 2-cyclohexen-1-one | C6H8O | C6H80 | C1s | kf-0cckk.os | |
| 2-cyclohexen-1-one | C6H8O | C6H80 | O1s | kf-0ookk.os | |
| 1,2 cyclohexanedione | para-O=C6H8=O | C6H8O2 | C 1s | ka-0cckk.os | FH94 |
| 1,2 cyclohexanedione | para-O=C6H8=O | C6H8O2 | O 1s | ka-0ookk.os | FH94 |
| 1,3-cyclohexanedione | c-C6H8O2 | C6H8O2 | C 1s | kb-0cckk.os | FH94 |
| 1,3-cyclohexanedione | c-C6H8O2 | C6H8O2 | O 1s | kb-0ookk.os | FH94 |
| 1,4 cyclohexanedione | C6H8O2 | C6H8O2 | C 1s | kc-0cckk.os | FH94 |
| 1,4 cyclohexanedione | C6H8O2 | C6H8O2 | O 1s | kc-0ookk.os | FH94 |
| trimethyl isocyanurate | C6H9N3O3 | C6H9N3O3 | C 1s | jg-0cckk.os | |
| trimethyl isocyanurate | C6H9N3O3 | C6H9N3O3 | N 1s | jg-0nnkk.os | |
| trimethyl isocyanurate | C6H9N3O3 | C6H9N3O3 | O 1s | jg-0ookk.os | |
| 3-Et-thiophene | C2H5-C4H4S | C6H9S | C 1s | st-0cckk.os | HT&90 |
| 3-Et-thiophene | C2H5-C4H4S | C6H9S | S 2p | st-0ssl3.os | HT&90 |