ComputeAtomCoordinates (2) 

The input molecule is expected to have 3D coordinates:

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Use automatically computed coordinates if they are missing:

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Use automatically computed coordinates, even if other coordinates are present; here is the point group symbol for the boat conformation of cyclohexane:

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Automatically generated coordinates for cyclohexane have the chair conformation:

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SymbolType (2) 

The Hermann-Mauguin, or International, symbol can be returned. Here is the result for propyne that has "C" symmetry:

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Here are more examples showing both forms of output:

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Tolerance (2) 

Increase the tolerance to find approximate symmetries. This asymmetric cyclotol has "C"_{{XMLElement[span, {class -> stylebox}, {1}]}} symmetry:

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Compute the symmetry point group symbol:

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The ring carbons are approximately D_3d:

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Hexapyridine iron (II) has the uncommon tetrahedral symmetry with a center of inversion "T"_{{XMLElement[span, {class -> stylebox}, {"h"}]}}; the geometry is from a crystal structure determination and the molecule does not sit on a special position, so the symmetry is only approximate:

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Compute the symmetry point group symbol:

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Substituted Ethanes (10) 

Substituted ethanes are a series of molecules of various symmetries starting with ethane and generated by successive atom substitution:

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Compute the symmetry point group symbol:

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Replace a hydrogen atom by a chlorine atom. The desymmetrization preserves only a mirror plane:

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Compute the symmetry point group symbol:

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Replace the other hydrogen atoms at the same carbon. This modification restores the 3-fold rotation and two more mirror planes:

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Compute the symmetry point group symbol:

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Replace a hydrogen atom gauche to the chlorine atom at the other carbon atom. This modification destroys the mirror plane and creates a 2-fold rotation axis:

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Compute the symmetry point group symbol:

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Replace the anti hydrogen atom at the other carbon atom. This modification maintains the mirror plane and creates a 2-fold rotation axis:

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Compute the symmetry point group symbol:

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Substituted [6]Cycloparaphenylene (7) 

Here is the unsubstituted molecule, with the symmetry point group symbol shown at the origin:

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Substituting a nitrogen atom at C-2 in each ring preserves only the principal rotation axis:

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Substituting a nitrogen atom at C-2 and C-6 in alternating rings preserves only the improper rotation axis:

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Substituting two nitrogen atoms at C-2 and C-6 in each ring preserves only the principal rotation axis and the horizontal mirror plane:

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Substituting two nitrogen atoms at C-2 and C-3 in each ring preserves only the principal rotation axis and the vertical mirror planes:

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Substituting two nitrogen atoms at C-2 and C-5 in each ring preserves only the principal rotation axis and the 2-fold rotation axes:

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Substituting two nitrogen atoms at C-2 and C-3 and at C-5 and C-6 in alternating rings reduces the order of the principal rotation axis by 2 and preserves only half of the 2-fold rotation axes:

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Chiral Polyhedra (1) 

The chiral polyhedra have pure rotation group symmetries:

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