| Name | Formula | Alpha formula | Edge | Filename (right click to 'save target as') | Citation |
| hexachlorodisilane | Cl3SiSiCl3 | Cl6Si2 | Cl 2p | sc-0cll3.os | W92 |
| hexachlorodisilane | Cl3SiSiCl3 | Cl6Si2 | Si 2p | sc-0sil3.os | W92 |
| Hexafluorobenzene | c-C6F6 | C6F6 | C 1s | hf-0cckk.os | HF&87 |
| Hexafluorobenzene | c-C6F6 | C6F6 | F 1s | hf-0ffkk.os | HF&87 |
| Hexafluoroethane | CF3CF3 | C2F6 | C 1s | fe-0cckk.os | RI&88 |
| Hexafluoroethane | CF3CF3 | C2F6 | F 1s | fe-0ffkk.os | IM&88 |
| 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 |
| Hydrazine | N2H4 | H4N2 | N 1s | hn-0nnkk.os | H90a |
| Hydrogen peroxide | H2O2 | H2O2 | O 1s | hp-0ookk.os | RH91 |
| Hydroquinone | C6H4(OH)2 | C6H6O2 | C 1s | qh-0cckk.os | FH92 |
| Hydroquinone | C6H4(OH)2 | C6H6O2 | O 1s | qh-0ookk.os | FH92 |
| Imidazole | C3H4N2 | C3H4N2 | C 1s | iz-0cckk.os | AHG93 |
| Imidazole | C3H4N2 | C3H4N2 | N 1s | iz-0nnkk.os | AHG93 |
| Iron | Fe (atomic) | Fe | Fe 2p,2s | aaa-fell.os | SF |
| Iron nonacarbonyl | C9Fe2O9 | C9Fe2O9 | C 1s | fk-0cckk.os | RI&88 |
| Iron nonacarbonyl | C9Fe2O9 | C9Fe2O9 | Fe 2p | fk-0fel3.os | RI&88 |
| Iron nonacarbonyl | Fe2(CO)9 | C9Fe2O9 | O 1s | fk-0ookk.os | WRH92 |
| 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 |
| Iron-phosphaborane | Cp(CO)2FeB5H2PBz2 | B5C17FeH22O2 | B 1s | bi-0bbkk.os | HLD91 |
| Iron-phosphaborane | Cp(CO)2FeB5H2PBz2 | B5C17FeH22O2 | C 1s | bi-0cckk.os | HLD91 |
| Iron-phosphaborane | Cp(CO)2FeB5H2PBz2 | B5C17FeH22O2 | Fe 2p | bi-0fell.os | HLD91 |
| iron-phthalocyanine | Fe-C32H16N8 | C32H16N8Fe | C 1s | zf-0cckk.os | RSH93 |
| Isobutane | CH3CH(CH3)CH3 | C4H10 | C 1s | ib-0cckk.os | HI87 |
| Isopentane (i.e. 2-methylbutane) | CH3CH(CH3)CH2CH3 | C5H12 | C 1s | ip-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 |
| lactic acid | CH3CH(OH)COOH | C3H6O3 | C1s | la-0cckk.OS | |
| lactic acid | CH3CH(OH)COOH | C3H6O3 | 01s | la-0ookk.OS |