| Name | Formula | Alpha formula | Edge | Filename (right click to 'save target as') | Citation |
| Benzaldehyde | C6H5CHO | C7H6O | C 1s | bn-0cckk.os | HU&92 |
| Benzaldehyde | C6H5CHO | C7H6O | O 1s | bn-0ookk.os | HU&92 |
| Benzene | C6H6 | C6H6 | C 1s | bz-0cckk.os | HF&87 |
| Benzenechromium tricarbonyl | BzCr(CO)3 | C9CrH6O3 | C 1s | ca-0cckk.os | WHR92 |
| Benzenechromium tricarbonyl | BzCr(CO)3 | C9CrH6O3 | O 1s | ca-0ookk.os | WHR92 |
| Benzoic Anhydride | C14H10O3 | C14H10O3 | C 1s | vk-0cckk.os | LUH97 |
| Benzonitrile | C6H5CN | C7H5N | C 1s | bq-0cckk.os | H92a |
| Benzonitrile | C6H5CN | C7H5N | N 1s | bq-0nnkk.os | H92a |
| Benzoquinone, 1,4- | C6H4O2 | C6H4O2 | C 1s | qb-0cckk.os | FH92 |
| Benzoquinone, 1,4- | C6H4O2 | C6H4O2 | O 1s | qb-0ookk.os | FH92 |
| benzyl carbamate | C6H5CH2CONH2 | C8H9NO | C 1s | im-0cckk.os | UH&95b |
| benzyl carbamate | C6H5CH2CONH2 | C8H9NO | N 1s | im-0nnkk.os | UH&95b |
| benzyl carbamate | C6H5CH2CONH2 | C8H9NO | O 1s | im-0ookk.os | UH&95b |
| Bis(1,2-dicarbollyl)nickel(IV) | Ni(B9C2H11)2 | B18C4H22Ni | B 1s | nd-0bbkk.os | HLD91 |
| Bis(1,2-dicarbollyl)nickel(IV) | Ni(B9C2H11)2 | B18C4H22Ni | C 1s | nd-0cckk.os | HLD91 |
| Bis(cyclopentadienyl)manganese | (C5H5)2Mn | C10H10Mn | C 1s | mx-0cckk.os | HWR89 |
| Bis(cyclopentyl)magnesium | (C5H5)2Mg | C10H10Mg | C 1s | mp-0cckk.os | |
| 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 |
| Bis(t-Butyl)peroxide | ((CH3)3CO)2 | C8H18O2 | C 1s | bp-0cckk.os | MI&87 |
| Bis(t-Butyl)peroxide | ((CH3)3CO)2 | C8H18O2 | O 1s | bp-0ookk.os | MI&87 |
| Bis(trifluoromethyl) peroxide | CF3OOCF3 | C2F6O2 | C 1s | px-0cckk.os | MI&87 |
| Bis(trifluoromethyl) peroxide | CF3OOCF3 | C2F6O2 | F 1s | px-0ffkk.os | MI&87 |
| Bis(trifluoromethyl) peroxide | CF3OOCF3 | C2F6O2 | O 1s | px-0ookk.os | MI&87 |
| bis-benzenechromium | Cr(Bz)2 | C12CrH12 | C 1s | cz-0cckk.os | WHR92 |
| Biuret | C2H5N3O2 | C2H5N3O2 | 1s | bu-0cckk.os | |
| Biuret | C2H5N3O2 | C2H5N3O2 | 1s | bu-0nnkk.os | |
| Borazine | B3N3H6 | B3H6N3 | B 1s | bo-0bbkk.os | DG&86 |
| Borazine | B3N3H6 | B3H6N3 | N 1s | bo-0nnkk.os | DG&86 |
| Boron | B (atomic) | B | B 1s | aaa-bbkk.os | SF |
| borontrifluoride | BF3 | BF3 | B 1s | bf-0bbkk.os | EA&91 |
| borontrifluoride | BF3 | BF3 | F 1s | bf-0ffkk.os | EA&91 |
| Butadiene | CH2=CHCH=CH2 | C4H8 | C 1s | bt-0cckk.os | MC&87 |
| butadiene-iron-tricarbonyl | C4H6Fe(CO)3 | C7FeH6O3 | C 1s | fs-0cckk.os | WRH92 |
| butadiene-iron-tricarbonyl | C4H6Fe(CO)3 | C7FeH6O3 | Fe 2p | fs-0fell.os | WRH92 |
| butadiene-iron-tricarbonyl | C4H6Fe(CO)3 | C7FeH6O3 | O 1s | fs-0ookk.os | WRH92 |
| Butyl acrylate | H2C=CHCO2(CH2)3CH3 | C7H12O2 | C 1s | be-0cckk.os | LUH97 |
| Butyl acrylate | H2C=CHCO2(CH2)3CH3 | C7H12O2 | O 1s | be-0ookk.os | LUH97 |
| butylated-hydroxytoluene | t-(Bu)2-Me-Bz-OH | C15H24O | C 1s | vt-0cckk.os | LUH97 |
| butylated-hydroxytoluene | t-(Bu)2-Me-Bz-OH | C15H24O | O 1s | vt-0ookk.os | LUH97 |