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Geometry for C2H6 (Ethane) 1A1g D3D

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

B3LYP/LANL2DZ


Point group is D3d
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.0000 0.7716   0.7716 0.0000 0.0000
C2 0.0000 0.0000 -0.7716   -0.7716 0.0000 0.0000
H3 0.0000 1.0240 1.1677   1.1677 -0.0850 1.0205
H4 -0.8868 -0.5120 1.1677   1.1677 -0.8413 -0.5839
H5 0.8868 -0.5120 1.1677   1.1677 0.9263 -0.4366
H6 0.0000 -1.0240 -1.1677   -1.1677 0.0850 -1.0205
H7 -0.8868 0.5120 -1.1677   -1.1677 -0.9263 0.4366
H8 0.8868 0.5120 -1.1677   -1.1677 0.8413 0.5839
Atom - Atom Distances (Å)
  C1 C2 H3 H4 H5 H6 H7 H8
C1 1.5431 1.0980 1.0980 1.0980 2.1930 2.1930 2.1930
C2 1.5431 2.1930 2.1930 2.1930 1.0980 1.0980 1.0980
H3 1.0980 2.1930 1.7737 1.7737 3.1062 2.5500 2.5500
H4 1.0980 2.1930 1.7737 1.7737 2.5500 2.5500 3.1062
H5 1.0980 2.1930 1.7737 1.7737 2.5500 3.1062 2.5500
H6 2.1930 1.0980 3.1062 2.5500 2.5500 1.7737 1.7737
H7 2.1930 1.0980 2.5500 2.5500 3.1062 1.7737 1.7737
H8 2.1930 1.0980 2.5500 3.1062 2.5500 1.7737 1.7737
Maximum atom distance is 3.1062Å 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 111.148 C1 C2 H7 111.148
C1 C2 H8 111.148 C2 C1 H3 111.148
C2 C1 H4 111.148 C2 C1 H5 111.148
H3 C1 H4 107.744 H3 C1 H5 107.744
H4 C1 H5 107.744 H6 C2 H7 107.744
H6 C2 H8 107.744 H7 C2 H8 107.744

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