Molecule
MoleculePlot3D
Lookup

Chemistry

Explore Molecular Point Group Symmetry

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Detect molecular point groups describing the symmetry of a molecule

Get the molecule for ethane:

In[1]:=

m=Molecule["ethane"]

Out[1]=

Molecule

Formula:

Atoms: 8 Bonds: 7



Use the properties of the molecule object to get the Schoenflies notation for the molecular point group in display form:

In[2]:=

m["PointGroupDisplay"]

Out[2]=

Count the types of symmetry elements present in ethane, excluding the identity element:

In[3]:=

CountsBy[m["SymmetryElements"],#Name&]

Out[3]=



1,

3,i1,

1,σ3

Visualize the symmetry planes in ethane:

In[4]:=

Show[MoleculePlot3D[m,ViewPointFront],Graphics3D@{Opacity[.4],Lookup[m["SymmetryElements"],"SymmetryPlane",{}]}]

Out[4]=

Get the molecule of Cubane and find the molecular point group:

In[5]:=

m=Molecule["Cubane"]

Out[5]=

Molecule

Formula:

Atoms: 16 Bonds: 20



Detect the molecular point group:

In[6]:=

m["PointGroupDisplay"]

Out[6]=

Find all the symmetry planes in cubane:

In[7]:=

symmetryPlanes=Lookup[m["SymmetryElements"],"SymmetryPlane",Nothing]

Out[7]=

{Hyperplane[{-0.23496,0.314771,0.919626},{0.,0.,0.}],Hyperplane[{0.368225,0.90442,-0.215486},{0.,0.,0.}],Hyperplane[{0.306885,-0.940907,-0.143234},{0.,0.,0.}],Hyperplane[{-0.0719244,0.626135,-0.77639},{0.,0.,0.}],Hyperplane[{0.469941,0.0189333,0.882495},{0.,0.,0.}],Hyperplane[{-0.802225,0.426222,0.418054},{0.,0.,0.}],Hyperplane[{0.899557,-0.288,0.328409},{0.,0.,0.}],Hyperplane[{0.827632,0.338136,-0.447982},{0.,0.,0.}],Hyperplane[{-0.59268,-0.652905,-0.471642},{0.,0.,0.}]}

Show the symmetry planes in the 3D plot. Cubane has octahedral symmetry:

In[8]:=

ShowMoleculePlot3Dm,

...

,Graphics3D

...

,symmetryPlanes

Out[8]=

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Molecule
MoleculePlot3D
Lookup

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Contributed by: Wolfram Staff

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Explore Molecular Point Group Symmetry

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