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Idealized Molecular Geometry Library

Molecular Structure Laboratory / Resources / Idealized Molecular Geometry Library Updated: June 6, 2016

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Formula Name Diagram Symmetry
C5H8N2O (1-methyl-1H-imidazol-2-yl)methanol Cs
C6H4Cl2 1,2-dichlorobenzene dichlorobenzene C2v
C11H18 1-methyladamantane mead C3v
C10H9NO 2-Methyl-8-quinolinol Cs
C9H7NO 8-hydroxyquinoline Cs
C2H3O2 acetate Cs
C3H6O acetone acetone C2*
C2H3N acetonitrile MeCN C3v
C10H16 adamantane adamantane Td
C6H6 benzene benzene D6h
C6H5Cl chlorobenzene PhCl C2v
CHCl3 chloroform chloroform C3v
C6H12 cyclohexane cyclohexane D3d
dabco_small D3h
C2H4Cl2 Dichloroethane - anti C2h
C2H4Cl2 Dichloroethane - syn C2
CH2Cl2 dichloromethane dcm C2v
C4H10O diethyl ether ether C2v
[C5H6N]- dimethylpyrazolato anion pzme2 C2v
C2H6OS dimethylsulfoxide dmso Cs
C4H8O2 dioxane C2h
dmf Cs
C2H6O ethanol EtOH Cs
C4H8O2 ethyl acetate ethylacetatesmall Cs
C60 fullerene-C60 Ih
C7H16 heptane heptane C2v
[PF6]- hexafluorophospate (or idealized octahedron) Oh
C6H14 hexane hexane C2h
C10H8 naphthalene napthalene D2h
[NO3]- nitrate anion nitrate D3h
-C6F5 pentafluorophenyl C6F5 C2v(D6h)**
C5H12 pentane pentane C2v
[ClO4]- perchlorate anion clo4 Td
C7H8O p-methyl-phenol C1
C3H4N2 pyrazole pzH Cs
C8H7N3 2-(1H-pyrazol-3-yl)pyridine Cs
C16H10 pyrene pyrene D2h
C10H9N quinaldine quinaldine Cs
C4H10O tert-butanol tertbutanol Cs
C4H9—C tert-butyl-C tBu C3v(Td)***
C5H16OSi tertbutyldimethylsilanol Cs
C6H18OSi tert-butyl(methoxy)dimethylsilane Cs
[BF4]- tetrafluoroborate (or idealized tetrahedron) bf4 Td
C4H8O tetrahydrofuran (twisted) C2
C7H8 toluene toluene Cs
[CF3O3S]- triflate anion triflate C3v
[C2F3O2]- trifluoroacetate tfa Cs
C2H1F3O2 trifluoroacetic acid Cs
H2O water water C2v

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