Construction of Z-Matrix

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Predefined Z-Matrix Structures
Number Atoms
2 Hydrogen
3 Water Carbondioxide Hypochloric Acid
4 Ammonia Phosporus Hydrogenperoxide
Borontrifluoride Acetylene Formaldehyde
[Al4]2--Ion Formylfluoride
5 Methane Diazomethane Carbonsuboxide
Chloroform Xenontetrafluoride
6 Ethylene Phosphoruspentafluoride Sulfur S6
1,2-Dichloroethylene (cis) 1,2-Dichloroethylene (trans) Brominepentafluoride
Acetonitrile
7 Sulfurhexafluoride Allene Trisulfurdinitrogendioxide
Sulfur S7 1,3-Dichloroallene Boric Acid
Sulfurchloridepentafluoride Xenonhexafluoride
8 Diborane Ethane (staggered) Ethane (eclipsed)
Ethane (rotated) Tetrahedrane Squaric Acid Difluoride
Squaric Acid Dianion 1,1,1-Trichloroethane 1,1,1-Trichloroethane (rotated)
1,2-Dibromo-1,2-dichloroethane (staggered) Oxalic Acid Sulfur S8
Iodineheptafluoride Acrolein
9 Cyclopropane Nickeltetracarbonyl
10 Cyclopentadienyl Anion Butadiene (s-cis) Butadiene (s-trans)
Phosphorustrioxide
11 Propane Decaphosphatitanocene Dianion Ironpentacarbonyl
12 Benzene [Pb12]2--Ion Cyclobutane
Borazine Prismane Trioxane
Ethylenetetracarboxylic Acid Dianhydride
13 Tungstenhexacarbonyl
14 Tropylium Cation Butane Pentaborane(9)
Heptabromoheptaborane Dianion Phosphoruspentoxide
15 Cyclopentane (envelope) Cyclopentane (half-chair) 1,3,5-Trihydroxybenzene
16 Cubane Cyclooctatetraene Cyclooctatetraene Dianion
1,3,5,7-Tetrachlorocyclooctatetraene 1,5-Diazanaphthalene Tartaric Acid (meso)
Tetrahydroxy-1,4-benzoquinone Biscarbonate
17 Neopentane Neopentane (rotated) Tetrachloroneopentane
Qinoline
18 Naphthalene Azulene Fulvalene
Cyclohexane (chair) Cyclohexane (boat)
19 [Mg(H2O)6]2+-Ion
20 Fullerene C20 Triquinacene Pentaprismane
Diironnonacarbonyl Tricyclo[3.1.1.1(2,4)]octane
21 Ferrocene (staggered) Ferrocene (eclipsed) Ferrocene (rotated)
1-Azabicyclo[2.2.2]octane
22 Urotropine Biphenyl
24 [B12H12]2--Ion Sulflower Anthracene
Phenanthrene
25 Bis(benzene)chromium (staggered) Bis(benzene)chromium (eclipsed) Bis(benzene)chromium (rotated)
26 Adamantane Twistane Pyrene
28 Fullerene C28 (Td) Tetrairidiumdodecacarbonyl
29 Tricyclo[3.3.3.0(1,5)]undecane
30 Hexamethylbenzene Corannulene Chrysene
Triphenylene Tetracene
31 Bicyclo[3.3.3]undecane
33 Uranocene (staggered) Uranocene (eclipsed) Uranocene (rotated)
Sumanene
34 Triptycene
35 Triphenylmethane
36 [18]Annulene Coronene
40 Dodecahedrane
45 Tetraphenylmethane
48 Superphane Dianthracene
52 Octamethylsilsesquioxane Octamethylsilsesquioxane (rotated)
60 Fullerene C60
70 Fullerene C70
72 Kekulene
84 Bromofullerene C60Br24
96 Fullerene C60F36
108 Cucurbit[6]uril




Character tables for chemically important point groups Computational Laboratory for Analysis, Modeling and Visualization Jacobs University Bremen

Last update March, 22nd 2018 by A. Gelessus