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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 0.7785   0.7785 0.0000 0.0000
C2 0.0000 0.0000 -0.7785   -0.7785 0.0000 0.0000
H3 0.0000 1.0309 1.1776   1.1776 0.1537 1.0194
H4 -0.8928 -0.5155 1.1776   1.1776 -0.9597 -0.3766
H5 0.8928 -0.5155 1.1776   1.1776 0.8060 -0.6429
H6 0.0000 -1.0309 -1.1776   -1.1776 -0.1537 -1.0194
H7 -0.8928 0.5155 -1.1776   -1.1776 -0.8060 0.6429
H8 0.8928 0.5155 -1.1776   -1.1776 0.9597 0.3766
Atom - Atom Distances (Å)
  C1 C2 H3 H4 H5 H6 H7 H8
C1 1.5571 1.1055 1.1055 1.1055 2.2111 2.2111 2.2111
C2 1.5571 2.2111 2.2111 2.2111 1.1055 1.1055 1.1055
H3 1.1055 2.2111 1.7856 1.7856 3.1302 2.5709 2.5709
H4 1.1055 2.2111 1.7856 1.7856 2.5709 2.5709 3.1302
H5 1.1055 2.2111 1.7856 1.7856 2.5709 3.1302 2.5709
H6 2.2111 1.1055 3.1302 2.5709 2.5709 1.7856 1.7856
H7 2.2111 1.1055 2.5709 2.5709 3.1302 1.7856 1.7856
H8 2.2111 1.1055 2.5709 3.1302 2.5709 1.7856 1.7856
Maximum atom distance is 3.1302Å 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 111.159 C1 C2 H7 111.159
C1 C2 H8 111.159 C2 C1 H3 111.159
C2 C1 H4 111.159 C2 C1 H5 111.159
H3 C1 H4 107.732 H3 C1 H5 107.732
H4 C1 H5 107.732 H6 C2 H7 107.732
H6 C2 H8 107.732 H7 C2 H8 107.732

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