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Geometry for C2H6 (Ethane) 1A1g D3D

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

B3LYP/CEP-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 0.7756   0.7756 0.0000 0.0000
C2 0.0000 0.0000 -0.7756   -0.7756 0.0000 0.0000
H3 0.0000 1.0303 1.1751   1.1751 0.8167 0.6282
H4 -0.8923 -0.5152 1.1751   1.1751 0.1357 -1.0214
H5 0.8923 -0.5152 1.1751   1.1751 -0.9524 0.3931
H6 0.0000 -1.0303 -1.1751   -1.1751 -0.8167 -0.6282
H7 -0.8923 0.5152 -1.1751   -1.1751 0.9524 -0.3931
H8 0.8923 0.5152 -1.1751   -1.1751 -0.1357 1.0214
Atom - Atom Distances (Å)
  C1 C2 H3 H4 H5 H6 H7 H8
C1 1.5512 1.1051 1.1051 1.1051 2.2061 2.2061 2.2061
C2 1.5512 2.2061 2.2061 2.2061 1.1051 1.1051 1.1051
H3 1.1051 2.2061 1.7846 1.7846 3.1257 2.5661 2.5661
H4 1.1051 2.2061 1.7846 1.7846 2.5661 2.5661 3.1257
H5 1.1051 2.2061 1.7846 1.7846 2.5661 3.1257 2.5661
H6 2.2061 1.1051 3.1257 2.5661 2.5661 1.7846 1.7846
H7 2.2061 1.1051 2.5661 2.5661 3.1257 1.7846 1.7846
H8 2.2061 1.1051 2.5661 3.1257 2.5661 1.7846 1.7846
Maximum atom distance is 3.1257Å 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 111.194 C1 C2 H7 111.194
C1 C2 H8 111.194 C2 C1 H3 111.194
C2 C1 H4 111.194 C2 C1 H5 111.194
H3 C1 H4 107.695 H3 C1 H5 107.695
H4 C1 H5 107.695 H6 C2 H7 107.695
H6 C2 H8 107.695 H7 C2 H8 107.695

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