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Geometry for C2H6 (Ethane) 1A1g D3D

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

B2PLYP=FULLultrafine/6-311+G(3df,2p)


Point group is D3d
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.0000 0.7626   0.7626 0.0000 0.0000
C2 0.0000 0.0000 -0.7626   -0.7626 0.0000 0.0000
H3 0.0000 1.0144 1.1584   1.1584 0.9129 0.4425
H4 -0.8785 -0.5072 1.1584   1.1584 -0.0732 -1.0118
H5 0.8785 -0.5072 1.1584   1.1584 -0.8396 0.5693
H6 0.0000 -1.0144 -1.1584   -1.1584 -0.9129 -0.4425
H7 -0.8785 0.5072 -1.1584   -1.1584 0.8396 -0.5693
H8 0.8785 0.5072 -1.1584   -1.1584 0.0732 1.0118
Atom - Atom Distances (Å)
  C1 C2 H3 H4 H5 H6 H7 H8
C1 1.5253 1.0889 1.0889 1.0889 2.1725 2.1725 2.1725
C2 1.5253 2.1725 2.1725 2.1725 1.0889 1.0889 1.0889
H3 1.0889 2.1725 1.7571 1.7571 3.0796 2.5292 2.5292
H4 1.0889 2.1725 1.7571 1.7571 2.5292 2.5292 3.0796
H5 1.0889 2.1725 1.7571 1.7571 2.5292 3.0796 2.5292
H6 2.1725 1.0889 3.0796 2.5292 2.5292 1.7571 1.7571
H7 2.1725 1.0889 2.5292 2.5292 3.0796 1.7571 1.7571
H8 2.1725 1.0889 2.5292 3.0796 2.5292 1.7571 1.7571
Maximum atom distance is 3.0796Å 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 111.312 C1 C2 H7 111.312
C1 C2 H8 111.312 C2 C1 H3 111.312
C2 C1 H4 111.312 C2 C1 H5 111.312
H3 C1 H4 107.569 H3 C1 H5 107.569
H4 C1 H5 107.569 H6 C2 H7 107.569
H6 C2 H8 107.569 H7 C2 H8 107.569

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