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Geometry for C2H6 (Ethane) 1A1g D3D

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

B3LYPultrafine/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 0.7637   0.7637 0.0000 0.0000
C2 0.0000 0.0000 -0.7637   -0.7637 0.0000 0.0000
H3 0.0000 1.0162 1.1609   1.1609 0.0000 1.0162
H4 -0.8800 -0.5081 1.1609   1.1609 -0.8800 -0.5081
H5 0.8800 -0.5081 1.1609   1.1609 0.8800 -0.5081
H6 0.0000 -1.0162 -1.1609   -1.1609 0.0000 -1.0162
H7 -0.8800 0.5081 -1.1609   -1.1609 -0.8800 0.5081
H8 0.8800 0.5081 -1.1609   -1.1609 0.8800 0.5081
Atom - Atom Distances (Å)
  C1 C2 H3 H4 H5 H6 H7 H8
C1 1.5273 1.0910 1.0910 1.0910 2.1763 2.1763 2.1763
C2 1.5273 2.1763 2.1763 2.1763 1.0910 1.0910 1.0910
H3 1.0910 2.1763 1.7600 1.7600 3.0856 2.5344 2.5344
H4 1.0910 2.1763 1.7600 1.7600 2.5344 2.5344 3.0856
H5 1.0910 2.1763 1.7600 1.7600 2.5344 3.0856 2.5344
H6 2.1763 1.0910 3.0856 2.5344 2.5344 1.7600 1.7600
H7 2.1763 1.0910 2.5344 2.5344 3.0856 1.7600 1.7600
H8 2.1763 1.0910 2.5344 3.0856 2.5344 1.7600 1.7600
Maximum atom distance is 3.0856Å 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 111.352 C1 C2 H7 111.352
C1 C2 H8 111.352 C2 C1 H3 111.352
C2 C1 H4 111.352 C2 C1 H5 111.352
H3 C1 H4 107.527 H3 C1 H5 107.527
H4 C1 H5 107.527 H6 C2 H7 107.527
H6 C2 H8 107.527 H7 C2 H8 107.527

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