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Geometry for C2H6 (Ethane) 1A1g D3D

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

HSEh1PBE/6-31G*


Point group is D3d
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.0000 0.7612   0.7612 0.0000 0.0000
C2 0.0000 0.0000 -0.7612   -0.7612 0.0000 0.0000
H3 0.0000 1.0200 1.1607   1.1607 -0.4699 0.9053
H4 -0.8833 -0.5100 1.1607   1.1607 -0.5491 -0.8596
H5 0.8833 -0.5100 1.1607   1.1607 1.0190 -0.0458
H6 0.0000 -1.0200 -1.1607   -1.1607 0.4699 -0.9053
H7 -0.8833 0.5100 -1.1607   -1.1607 -1.0190 0.0458
H8 0.8833 0.5100 -1.1607   -1.1607 0.5491 0.8596
Atom - Atom Distances (Å)
  C1 C2 H3 H4 H5 H6 H7 H8
C1 1.5224 1.0954 1.0954 1.0954 2.1758 2.1758 2.1758
C2 1.5224 2.1758 2.1758 2.1758 1.0954 1.0954 1.0954
H3 1.0954 2.1758 1.7667 1.7667 3.0904 2.5357 2.5357
H4 1.0954 2.1758 1.7667 1.7667 2.5357 2.5357 3.0904
H5 1.0954 2.1758 1.7667 1.7667 2.5357 3.0904 2.5357
H6 2.1758 1.0954 3.0904 2.5357 2.5357 1.7667 1.7667
H7 2.1758 1.0954 2.5357 2.5357 3.0904 1.7667 1.7667
H8 2.1758 1.0954 2.5357 3.0904 2.5357 1.7667 1.7667
Maximum atom distance is 3.0904Å between atoms H4 and H8.
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 111.389 C1 C2 H7 111.389
C1 C2 H8 111.389 C2 C1 H3 111.389
C2 C1 H4 111.389 C2 C1 H5 111.389
H3 C1 H4 107.487 H3 C1 H5 107.487
H4 C1 H5 107.487 H6 C2 H7 107.487
H6 C2 H8 107.487 H7 C2 H8 107.487

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