| Perfluorobutane | C4F10 | C4F10 | C 1s | fn-0cckk.os | RI&88 |
| Perfluorobutane | C4F10 | C4F10 | F 1s | fn-0ffkk.os | RI&88 |
| silyl triflate | Me3SiOSO2CF3 | C4F3H9O3SSi | C 1s | uh-0cckk.os | UH94a |
| silyl triflate | Me3SiOSO2CF3 | C4F3H9O3SSi | Si 2p | uh-0sill.os | UH94a |
| 1,3- Hexafluorobutadiene | CF2CF=CFCF2 | C4F6 | C 1s | fb-0cckk.os | RI&88 |
| 1,3- Hexafluorobutadiene | CF2CF=CFCF2 | C4F6 | F 1s | fb-0ffkk.os | RI&88 |
| Perfluoro-2-butyne (Matheson) | CF3CCCF3 | C4F6 | C 1s | fy-0cckk.os | HS&84 |
| Perfluoro-2-butyne (Matheson) | CF3CCCF3 | C4F6 | F 1s | fy-0ffkk.os | HS&84 |
| perfluoro-2-butene | CF3CF=CFCF3 | C4F8 | C 1s | ft-0cckk.os | RI&88 |
| perfluoro-2-butene | CF3CF=CFCF3 | C4F8 | F 1s | ft-0ffkk.os | RI&88 |
| per-Fluoro-Cyclobutane | c-C4F8 | C4F8 | C 1s | fc-0cckk.os | RI&88 |
| per-Fluoro-Cyclobutane | c-C4F8 | C4F8 | F 1s | fc-0ffkk.os | IM&88 |
| n-Butane | C4H10 | C4H10 | C 1s | ba-0cckk.os | HI&87 |
| Isobutane | CH3CH(CH3)CH3 | C4H10 | C 1s | ib-0cckk.os | HI87 |
| Diethylether | (C2H5)2O | C4H10O | C 1s | de-0cckk.os | UH&95b |
| Diethylether | (C2H5)2O | C4H10O | O 1s | de-0ookk.os | UH&95b |
| t-Butyl alcohol | C4H9OH | C4H10O | C 1s | tl-0cckk.os | MI&87 |
| t-Butyl alcohol | C4H9OH | C4H10O | O 1s | tl-0ookk.os | MI&87 |
| trimethylmethoxy silane | Me3SiOMe | C4H12OSi | C 1s | ua-0cckk.os | UT+97 |
| trimethylmethoxy silane | Me3SiOMe | C4H12OSi | O 1s | ua-0ookk.os | UT+97 |
| trimethylmethoxy silane | Me3SiOMe | C4H12OSi | Si 2p | ua-0sill.os | UT+97 |
| tetramethylsilane | Me4Si | C4H12Si | C 1s | ui-0cckk.os | UX+94 |
| tetramethylsilane | Me4Si | C4H12Si | Si 2p | ui-0sill.os | UX+94 |
| Thiophene(atl.code-`C4H4S',`THI') | c-C4H4S | C4H4S | C 1s | ta-0cckk.os | HN&86 |
| Thiophene(atl.code-`C4H4S',`THI') | c-C4H4S | C4H4S | S 1s | ta-0ssl3.os | HN&86 |
| Selenophene | c-SeC4H4 | C4H4Se | C 1s | se-0cckk.os | HTB89 |
| Selenophene | c-SeC4H4 | C4H4Se | Se 3d,3p | se-0sem5.os | HTB89 |
| Pyrrole | c-C4H5N | C4H5N | C 1s | po-0cckk.os | NIH86 |
| Pyrrole | c-C4H5N | C4H5N | N 1s | po-0nnkk.os | NIH86 |
| 2-Butyne | CH3C:::CCH3 | C4H6 | C 1s | by-0cckk.os | RI&88 |
| Acetic Anhydride | ME(CO)O(CO)ME | C4H6O3 | C1s | ko-0cckk.os | LCH03 |
| Acetic Anhydride | ME(CO)O(CO)ME | C4H6O3 | O1s | ko-0ookk.os | LCH03 |
| Dimethyl Pyrocarbonate | ME(O)CO(O)CO(O)ME | C4H6O5 | O1s | kl-0ookk.os | LCH03 |
| dimethyl pyrocarbonate | MeO-CO-O-CO-OMe | C4H6O5 | C 1s | kl-0cckk.os | LCH03 |
| Diacetimide | ME(CO)NH(CO)ME | C4H7N02 | C1s | kn-0cckk.os | LCH03 |
| Diacetimide | ME(CO)NH(CO)ME | C4H7N02 | N1s | kn-0nnkk.os | LCH03 |
| Diacetimide | ME(CO)NH(CO)ME | C4H7N02 | O1s | kn-0ookk.os | LCH03 |
| Butadiene | CH2=CHCH=CH2 | C4H8 | C 1s | bt-0cckk.os | MC&87 |
| Cyclobutane | c-C4H8 | C4H8 | C 1s | cb-0cckk.os | HN&86 |
| Ethyl allophanate | NH2CONHCOOC2H5 | C4H8N2O3 | C 1s | ep-0cckk.os | UH&99 |
| Ethyl allophanate | NH2CONHCOOC2H5 | C4H8N2O3 | N 1s | ep-0nnkk.os | UH&99 |
| Ethyl allophanate | NH2CONHCOOC2H5 | C4H8N2O3 | O 1s | ep-0ookk.os | UH&99 |
| Tetrahydrofuran | c-C4H8O | C4H8O | C 1s | tk-0cckk.os | NIH86 |
| Tetrahydrofuran | c-C4H8O | C4H8O | O 1s | tk-0ookk.os | NIH86 |
| Pyrrolidine | c-C4H9N | C4H9N | C 1s | pq-0cckk.os | NIH86 |
| Pyrrolidine | c-C4H9N | C4H9N | N 1s | pq-0nnkk.os | NIH86 |
| Cyclopentadienyltitanium trichloride | C5H5TiCl3 | C5Cl3H5Ti | C 1s | td-0cckk.os | WH93 |
| Cyclopentadienyltitanium trichloride | C5H5TiCl3 | C5Cl3H5Ti | Cl 2p | td-0cll3.os | WH93 |
| Cyclopentadienyltitanium trichloride | C5H5TiCl3 | C5Cl3H5Ti | Ti 2p | td-0til3.os | WH93 |
| perfluorocyclopentane | c-C5F10 | C5F10 | C 1s | fi-0cckk.os | RI&88 |
| perfluorocyclopentane | c-C5F10 | C5F10 | F 1s | fi-0ffkk.os | IH88 |
| Perfluoro-n-pentane | C5F12 | C5F12 | C 1s | fv-0cckk.os | IM&88 |
| Perfluoro-n-pentane | C5F12 | C5F12 | F 1s | fv-0ffkk.os | IM&88 |
| Perfluoroeneopentane | C5F12 | C5F12 | C 1s | fo-0cckk.os | RI&88 |
| Perfluoroeneopentane | C5F12 | C5F12 | F 1s | fo-0ffkk.os | RI&88 |
| perfluorocyclopentene | C5F8 | C5F8 | C 1s | fg-0cckk.os | RI&88 |
| perfluorocyclopentene | c-C5F8 | C5F8 | F 1s | fg-0ffkk.os | RI&88 |
| Iron Pentacarbonyl | Fe(CO)5 | C5FeO5 | C 1s | fw-0cckk.os | RI&88 |
| Iron Pentacarbonyl | Fe(CO)5 | C5FeO5 | Fe 2p | fw-0fel3.os | RI&88 |
| Iron Pentacarbonyl | Fe(CO)5 | C5FeO5 | O 1s | fw-0ookk.os | RI&88 |
| Cyclopentane | c-C5H10 | C5H10 | C 1s | pu-0cckk.os | HN&86 |
| Tetrahydropyran | c-C5H10O | C5H10O | C 1s | pa-0cckk.os | NIH86 |
| Tetrahydropyran | c-C5H10O | C5H10O | O 1s | pa-0ookk.os | NIH86 |
| Piperdine | c-C5H11N | C5H11N | C 1s | pi-0cckk.os | NIH86 |
| Piperdine | c-C5H11N | C5H11N | N 1s | pi-0nnkk.os | NIH86 |
| 2,2Dimethylpropane | C(CH3)4 | C5H12 | C 1s | dm-0cckk.os | HI87 |
| n-pentane | C5H12 | C5H12 | C 1s | np-0cckk.os | HI87 |
| Isopentane (i.e. 2-methylbutane) | CH3CH(CH3)CH2CH3 | C5H12 | C 1s | ip-0cckk.os | HI87 |
| Carbene saturated H2(methyl) | C5H12N2 | C5H12N2 | N 1s | vm-0nnkk.os | LU+99 |
| sec-Butyl-Ethyl-Ether | CH3OC4H11 | C5H14O | C 1s | ii-0cckk.os | UHR95 |
| sec-Butyl-Ethyl-Ether | CH3OC4H11 | C5H14O | O 1s | ii-0ookk.os | UHR95 |
| trimethylethoxysilane | (CH3)3Si(OC2H5) | C5H14OSi | 01s | vqb-0ookk.os | TC&02 |
| trimethylethoxysilane | (CH3)3Si(OC2H5) | C5H14OSi | C1s | vqb-0cckk.os | TC&02 |
| trimethylethoxysilane | (CH3)3Si(OC2H5) | C5H14OSi | Si2p,2s | vqb-0sill.os | TC&02 |
| dimethylamino trimethylsilane | Me3Si[NMe2] | C5H15NSi | C 1s | ug-0cckk.os | UH94b |
| dimethylamino trimethylsilane | Me3Si[NMe2] | C5H15NSi | N 1s | ug-0nnkk.os | UH94b |
| dimethylamino trimethylsilane | Me3Si[NMe2] | C5H15NSi | Si 2p | ug-0sill.os | UH94b |
| Dicyanoimidazole | C3N2H2(CN)2 | C5H2N4 | C 1s | di-0cckk.os | AHG93 |
| Dicyanoimidazole | C3N2H2(CN)2 | C5H2N4 | N 1s | di-0nnkk.os | AHG93 |
| Pyridine | c-C5H5N | C5H5N | C 1s | py-0cckk.os | HS&85 |
| Pyridine | c-C5H5N | C5H5N | N 1s | py-0nnkk.os | HS&85 |
| Cyclopentadiene (cp) | C5H6 | C5H6 | C 1s | pd-0cckk.os | RWH91 |
| 3-Me-selenophene | CH3-C4H4Se | C5H7Se | C 1s | sm-0cckk.os | HTB89 |
| Cyclopentene | c-C5H8 | C5H8 | C 1s | pv-0cckk.os | HN&86 |
| Dihydropyran | c-C5H8O | C5H8O | C 1s | dp-0cckk.os | NIH86 |
| Dihydropyran | c-C5H8O | C5H8O | O 1s | dp-0ookk.os | NIH86 |
| AcetylAcetone | ME(CO)CH2(CO)ME | C5H8O2 | C1s | kp-0cckk.os | LCH03 |
| AcetylAcetone | ME(CO)CH2(CO)ME | C5H8O2 | O1s | kp-0ookk.os | LCH03 |
| Dimethyl Malonate | ME(O)CO(CH2)CO(O)ME | C5H8O4 | C1s | kq-0cckk.os | LCH03 |
| Dimethyl Malonate | ME(O)CO(CH2)CO(O)ME | C5H8O4 | O1s | kq-0ookk.os | LCH03 |
| Proline | C5H9NO2 | C5H9NO2 | C 1s | pr-0cckk.os | JS&08 |
| Manganese carbonylhydride | Mn(CO)5H | C5HMnO5 | C 1s | mc-0cckk.os | RH89 |
| Manganese carbonylhydride | Mn(CO)5H | C5HMnO5 | O 1s | mc-0ookk.os | RH89 |
| 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 |
| Dimethyl cyclobutene | C6H10 | C6H10 | C 1s | ya-0cckk.os | EL+98 |
| Cyclohexane | c-C6H10 | C6H10 | C 1s | hg-0cckk.os | HN&86 |
| glycl-glycine | (CO2H)CH(Me)NHCOCH(Me) | C6H10N2O2 | C1s | gg-0cckk.os | GC&03 |
| glycl-glycine | (CO2H)CH(Me)NHCOCH(Me) | C6H10N2O2 | N1s | gg-0nnkk.os | GC&03 |
| glycl-glycine | (CO2H)CH(Me)NHCOCH(Me) | C6H10N2O2 | O1s | gg-0ookk.os | GC&03 |
| 4-HEXEN-3-ONE | C2H5(CO)C2H2(ME) | C6H10O | C1s | ke-0cckk.os | LUH99 |
| 4-HEXEN-3-ONE | C2H5(CO)C2H2(ME) | C6H10O | O1s | ke-0ookk.os | LUH99 |
| 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 |
| 4-methyl 2-pentanone | CH3(C=O)CH2-CH(CH3)2 | C6H12O | C 1s | mk-0cckk.os | H20 |
| 4-methyl 2-pentanone | CH3(C=O)CH2-CH(CH3)2 | C6H12O | O 1s | mk-0ookk.os | H20 |
| 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-0ookk.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 | LUH99 |
| 2-cyclohexen-1-one | C6H8O | C6H80 | O1s | kf-0ookk.os | LUH99 |
| 1,4 cyclohexanedione | C6H8O2 | C6H8O2 | C 1s | kc-0cckk.os | FH94 |
| 1,4 cyclohexanedione | C6H8O2 | C6H8O2 | O 1s | kc-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 |
| 1,2 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 |
| trimethyl isocyanurate | C6H9N3O3 | C6H9N3O3 | C 1s | jg-0cckk.os | UA&99 |
| trimethyl isocyanurate | C6H9N3O3 | C6H9N3O3 | N 1s | jg-0nnkk.os | UA&99 |
| trimethyl isocyanurate | C6H9N3O3 | C6H9N3O3 | O 1s | jg-0ookk.os | UA&99 |
| 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 |