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

HF/SDD


Point group is D3d
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.0000 0.7684   0.7684 0.0000 0.0000
C2 0.0000 0.0000 -0.7684   -0.7684 0.0000 0.0000
H3 0.0000 1.0125 1.1586   1.1586 -0.0841 1.0090
H4 -0.8768 -0.5062 1.1586   1.1586 -0.8318 -0.5773
H5 0.8768 -0.5062 1.1586   1.1586 0.9158 -0.4317
H6 0.0000 -1.0125 -1.1586   -1.1586 0.0841 -1.0090
H7 -0.8768 0.5062 -1.1586   -1.1586 -0.9158 0.4317
H8 0.8768 0.5062 -1.1586   -1.1586 0.8318 0.5773
Atom - Atom Distances (Å)
  C1 C2 H3 H4 H5 H6 H7 H8
C1 1.5368 1.0851 1.0851 1.0851 2.1768 2.1768 2.1768
C2 1.5368 2.1768 2.1768 2.1768 1.0851 1.0851 1.0851
H3 1.0851 2.1768 1.7536 1.7536 3.0774 2.5288 2.5288
H4 1.0851 2.1768 1.7536 1.7536 2.5288 2.5288 3.0774
H5 1.0851 2.1768 1.7536 1.7536 2.5288 3.0774 2.5288
H6 2.1768 1.0851 3.0774 2.5288 2.5288 1.7536 1.7536
H7 2.1768 1.0851 2.5288 2.5288 3.0774 1.7536 1.7536
H8 2.1768 1.0851 2.5288 3.0774 2.5288 1.7536 1.7536
Maximum atom distance is 3.0774Å 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 111.080 C1 C2 H7 111.080
C1 C2 H8 111.080 C2 C1 H3 111.080
C2 C1 H4 111.080 C2 C1 H5 111.080
H3 C1 H4 107.816 H3 C1 H5 107.816
H4 C1 H5 107.816 H6 C2 H7 107.816
H6 C2 H8 107.816 H7 C2 H8 107.816

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