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Geometry for C2H6 (Ethane) 1A1g D3D

1910171554
InChI=1S/C2H6/c1-2/h1-2H3 INChIKey=OTMSDBZUPAUEDD-UHFFFAOYSA-N

B97D3/aug-cc-pVTZ


Point group is D3d
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.0000 0.7652   0.7652 0.0000 0.0000
C2 0.0000 0.0000 -0.7652   -0.7652 0.0000 0.0000
H3 0.0000 1.0203 1.1636   1.1636 -0.4815 0.8996
H4 -0.8836 -0.5102 1.1636   1.1636 -0.5384 -0.8668
H5 0.8836 -0.5102 1.1636   1.1636 1.0198 -0.0328
H6 0.0000 -1.0203 -1.1636   -1.1636 0.4815 -0.8996
H7 -0.8836 0.5102 -1.1636   -1.1636 -1.0198 0.0328
H8 0.8836 0.5102 -1.1636   -1.1636 0.5384 0.8668
Atom - Atom Distances (Å)
  C1 C2 H3 H4 H5 H6 H7 H8
C1 1.5304 1.0954 1.0954 1.0954 2.1821 2.1821 2.1821
C2 1.5304 2.1821 2.1821 2.1821 1.0954 1.0954 1.0954
H3 1.0954 2.1821 1.7673 1.7673 3.0952 2.5411 2.5411
H4 1.0954 2.1821 1.7673 1.7673 2.5411 2.5411 3.0952
H5 1.0954 2.1821 1.7673 1.7673 2.5411 3.0952 2.5411
H6 2.1821 1.0954 3.0952 2.5411 2.5411 1.7673 1.7673
H7 2.1821 1.0954 2.5411 2.5411 3.0952 1.7673 1.7673
H8 2.1821 1.0954 2.5411 3.0952 2.5411 1.7673 1.7673
Maximum atom distance is 3.0952Å between atoms H3 and H6.
picture of Ethane
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H6 111.329 C1 C2 H7 111.329
C1 C2 H8 111.329 C2 C1 H3 111.329
C2 C1 H4 111.329 C2 C1 H5 111.329
H3 C1 H4 107.551 H3 C1 H5 107.551
H4 C1 H5 107.551 H6 C2 H7 107.551
H6 C2 H8 107.551 H7 C2 H8 107.551

For information on specific bond angles or dihedrals see the geometry comparison page in section Comparisons > Geometry > Bonds, angles.