return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry

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 0.7634   0.7634 0.0000 0.0000
C2 0.0000 0.0000 -0.7634   -0.7634 0.0000 0.0000
H3 0.0000 1.0206 1.1618   1.1618 0.8861 0.5063
H4 -0.8838 -0.5103 1.1618   1.1618 -0.0045 -1.0206
H5 0.8838 -0.5103 1.1618   1.1618 -0.8816 0.5142
H6 0.0000 -1.0206 -1.1618   -1.1618 -0.8861 -0.5063
H7 -0.8838 0.5103 -1.1618   -1.1618 0.8816 -0.5142
H8 0.8838 0.5103 -1.1618   -1.1618 0.0045 1.0206
Atom - Atom Distances (Å)
  C1 C2 H3 H4 H5 H6 H7 H8
C1 1.5268 1.0956 1.0956 1.0956 2.1790 2.1790 2.1790
C2 1.5268 2.1790 2.1790 2.1790 1.0956 1.0956 1.0956
H3 1.0956 2.1790 1.7677 1.7677 3.0928 2.5379 2.5379
H4 1.0956 2.1790 1.7677 1.7677 2.5379 2.5379 3.0928
H5 1.0956 2.1790 1.7677 1.7677 2.5379 3.0928 2.5379
H6 2.1790 1.0956 3.0928 2.5379 2.5379 1.7677 1.7677
H7 2.1790 1.0956 2.5379 2.5379 3.0928 1.7677 1.7677
H8 2.1790 1.0956 2.5379 3.0928 2.5379 1.7677 1.7677
Maximum atom distance is 3.0928Å 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 111.325 C1 C2 H7 111.325
C1 C2 H8 111.325 C2 C1 H3 111.325
C2 C1 H4 111.325 C2 C1 H5 111.325
H3 C1 H4 107.556 H3 C1 H5 107.556
H4 C1 H5 107.556 H6 C2 H7 107.556
H6 C2 H8 107.556 H7 C2 H8 107.556

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