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

CCSD/daug-cc-pVTZ


Point group is D3d
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.0000 0.7636   0.7636 0.0000 0.0000
C2 0.0000 0.0000 -0.7636   -0.7636 -0.0000 0.0000
H3 0.0000 1.0173 1.1578   1.1578 -1.0173 0.0000
H4 -0.8810 -0.5087 1.1578   1.1578 0.5087 0.8810
H5 0.8810 -0.5087 1.1578   1.1578 0.5087 -0.8810
H6 0.0000 -1.0173 -1.1578   -1.1578 1.0173 -0.0000
H7 -0.8810 0.5087 -1.1578   -1.1578 -0.5087 0.8810
H8 0.8810 0.5087 -1.1578   -1.1578 -0.5087 -0.8810
Atom - Atom Distances (Å)
  C1 C2 H3 H4 H5 H6 H7 H8
C1 1.5272 1.0910 1.0910 1.0910 2.1741 2.1741 2.1741
C2 1.5272 2.1741 2.1741 2.1741 1.0910 1.0910 1.0910
H3 1.0910 2.1741 1.7621 1.7621 3.0825 2.5292 2.5292
H4 1.0910 2.1741 1.7621 1.7621 2.5292 2.5292 3.0825
H5 1.0910 2.1741 1.7621 1.7621 2.5292 3.0825 2.5292
H6 2.1741 1.0910 3.0825 2.5292 2.5292 1.7621 1.7621
H7 2.1741 1.0910 2.5292 2.5292 3.0825 1.7621 1.7621
H8 2.1741 1.0910 2.5292 3.0825 2.5292 1.7621 1.7621
Maximum atom distance is 3.0825Å 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 111.180 C1 C2 H7 111.180
C1 C2 H8 111.180 C2 C1 H3 111.180
C2 C1 H4 111.180 C2 C1 H5 111.180
H3 C1 H4 107.710 H3 C1 H5 107.710
H4 C1 H5 107.710 H6 C2 H7 107.710
H6 C2 H8 107.710 H7 C2 H8 107.710

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