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Geometry for C2H6 (Ethane) 1A1g D3D

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

PBEPBE/6-31G**


Point group is D3d
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.0000 0.7655   0.7655 0.0000 0.0000
C2 0.0000 0.0000 -0.7655   -0.7655 0.0000 0.0000
H3 0.0000 1.0260 1.1690   1.1690 0.8132 0.6255
H4 -0.8885 -0.5130 1.1690   1.1690 0.1351 -1.0170
H5 0.8885 -0.5130 1.1690   1.1690 -0.9483 0.3915
H6 0.0000 -1.0260 -1.1690   -1.1690 -0.8132 -0.6255
H7 -0.8885 0.5130 -1.1690   -1.1690 0.9483 -0.3915
H8 0.8885 0.5130 -1.1690   -1.1690 -0.1351 1.0170
Atom - Atom Distances (Å)
  C1 C2 H3 H4 H5 H6 H7 H8
C1 1.5309 1.1025 1.1025 1.1025 2.1897 2.1897 2.1897
C2 1.5309 2.1897 2.1897 2.1897 1.1025 1.1025 1.1025
H3 1.1025 2.1897 1.7770 1.7770 3.1107 2.5532 2.5532
H4 1.1025 2.1897 1.7770 1.7770 2.5532 2.5532 3.1107
H5 1.1025 2.1897 1.7770 1.7770 2.5532 3.1107 2.5532
H6 2.1897 1.1025 3.1107 2.5532 2.5532 1.7770 1.7770
H7 2.1897 1.1025 2.5532 2.5532 3.1107 1.7770 1.7770
H8 2.1897 1.1025 2.5532 3.1107 2.5532 1.7770 1.7770
Maximum atom distance is 3.1107Å 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 111.471 C1 C2 H7 111.471
C1 C2 H8 111.471 C2 C1 H3 111.471
C2 C1 H4 111.471 C2 C1 H5 111.471
H3 C1 H4 107.400 H3 C1 H5 107.400
H4 C1 H5 107.400 H6 C2 H7 107.400
H6 C2 H8 107.400 H7 C2 H8 107.400

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