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Geometry for C2H6 (Ethane) 1A1g D3D

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

PBEPBE/Def2TZVPP


Point group is D3d
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.0000 0.7641   0.7641 0.0000 0.0000
C2 0.0000 0.0000 -0.7641   -0.7641 0.0000 0.0000
H3 0.0000 1.0230 1.1661   1.1661 1.0230 0.0000
H4 -0.8860 -0.5115 1.1661   1.1661 -0.5115 -0.8860
H5 0.8860 -0.5115 1.1661   1.1661 -0.5115 0.8860
H6 0.0000 -1.0230 -1.1661   -1.1661 -1.0230 0.0000
H7 -0.8860 0.5115 -1.1661   -1.1661 0.5115 -0.8860
H8 0.8860 0.5115 -1.1661   -1.1661 0.5115 0.8860
Atom - Atom Distances (Å)
  C1 C2 H3 H4 H5 H6 H7 H8
C1 1.5281 1.0992 1.0992 1.0992 2.1845 2.1845 2.1845
C2 1.5281 2.1845 2.1845 2.1845 1.0992 1.0992 1.0992
H3 1.0992 2.1845 1.7719 1.7719 3.1024 2.5466 2.5466
H4 1.0992 2.1845 1.7719 1.7719 2.5466 2.5466 3.1024
H5 1.0992 2.1845 1.7719 1.7719 2.5466 3.1024 2.5466
H6 2.1845 1.0992 3.1024 2.5466 2.5466 1.7719 1.7719
H7 2.1845 1.0992 2.5466 2.5466 3.1024 1.7719 1.7719
H8 2.1845 1.0992 2.5466 3.1024 2.5466 1.7719 1.7719
Maximum atom distance is 3.1024Å 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 111.453 C1 C2 H7 111.453
C1 C2 H8 111.453 C2 C1 H3 111.453
C2 C1 H4 111.453 C2 C1 H5 111.453
H3 C1 H4 107.419 H3 C1 H5 107.419
H4 C1 H5 107.419 H6 C2 H7 107.419
H6 C2 H8 107.419 H7 C2 H8 107.419

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