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Geometry for C2H6 (Ethane) 1A1g D3D

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

QCISD(TQ)/CEP-121G*


Point group is D3d
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.0000 0.7726   0.0000 0.7726 0.0000
C2 0.0000 0.0000 -0.7726   0.0000 -0.7726 0.0000
H3 0.0000 1.0267 1.1673   1.0267 1.1673 0.0000
H4 -0.8892 -0.5134 1.1673   -0.5134 1.1673 -0.8892
H5 0.8892 -0.5134 1.1673   -0.5134 1.1673 0.8892
H6 0.0000 -1.0267 -1.1673   -1.0267 -1.1673 0.0000
H7 -0.8892 0.5134 -1.1673   0.5134 -1.1673 -0.8892
H8 0.8892 0.5134 -1.1673   0.5134 -1.1673 0.8892
Atom - Atom Distances (Å)
  C1 C2 H3 H4 H5 H6 H7 H8
C1 1.5452 1.1000 1.1000 1.1000 2.1948 2.1948 2.1948
C2 1.5452 2.1948 2.1948 2.1948 1.1000 1.1000 1.1000
H3 1.1000 2.1948 1.7783 1.7783 3.1091 2.5504 2.5504
H4 1.1000 2.1948 1.7783 1.7783 2.5504 2.5504 3.1091
H5 1.1000 2.1948 1.7783 1.7783 2.5504 3.1091 2.5504
H6 2.1948 1.1000 3.1091 2.5504 2.5504 1.7783 1.7783
H7 2.1948 1.1000 2.5504 2.5504 3.1091 1.7783 1.7783
H8 2.1948 1.1000 2.5504 3.1091 2.5504 1.7783 1.7783
Maximum atom distance is 3.1091Å 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 111.026 C1 C2 H7 111.026
C1 C2 H8 111.026 C2 C1 H3 111.026
C2 C1 H4 111.026 C2 C1 H5 111.026
H3 C1 H4 107.873 H3 C1 H5 107.873
H4 C1 H5 107.873 H6 C2 H7 107.873
H6 C2 H8 107.873 H7 C2 H8 107.873

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