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Geometry for C2H6 (Ethane) 1A1g D3D

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

BLYP/aug-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 0.7690   0.7690 0.0000 0.0000
C2 0.0000 0.0000 -0.7690   -0.7690 0.0000 0.0000
H3 0.0000 1.0220 1.1689   1.1689 0.2740 0.9845
H4 -0.8850 -0.5110 1.1689   1.1689 -0.9896 -0.2550
H5 0.8850 -0.5110 1.1689   1.1689 0.7157 -0.7295
H6 0.0000 -1.0220 -1.1689   -1.1689 -0.2740 -0.9845
H7 -0.8850 0.5110 -1.1689   -1.1689 -0.7157 0.7295
H8 0.8850 0.5110 -1.1689   -1.1689 0.9896 0.2550
Atom - Atom Distances (Å)
  C1 C2 H3 H4 H5 H6 H7 H8
C1 1.5381 1.0974 1.0974 1.0974 2.1909 2.1909 2.1909
C2 1.5381 2.1909 2.1909 2.1909 1.0974 1.0974 1.0974
H3 1.0974 2.1909 1.7701 1.7701 3.1053 2.5514 2.5514
H4 1.0974 2.1909 1.7701 1.7701 2.5514 2.5514 3.1053
H5 1.0974 2.1909 1.7701 1.7701 2.5514 3.1053 2.5514
H6 2.1909 1.0974 3.1053 2.5514 2.5514 1.7701 1.7701
H7 2.1909 1.0974 2.5514 2.5514 3.1053 1.7701 1.7701
H8 2.1909 1.0974 2.5514 3.1053 2.5514 1.7701 1.7701
Maximum atom distance is 3.1053Å 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 111.368 C1 C2 H7 111.368
C1 C2 H8 111.368 C2 C1 H3 111.368
C2 C1 H4 111.368 C2 C1 H5 111.368
H3 C1 H4 107.510 H3 C1 H5 107.510
H4 C1 H5 107.510 H6 C2 H7 107.510
H6 C2 H8 107.510 H7 C2 H8 107.510

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