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Geometry for C2H6 (Ethane) 1A1g D3D

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

B3LYP/Def2TZVPP


Point group is D3d
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.0000 0.7635   0.7635 0.0000 0.0000
C2 0.0000 0.0000 -0.7635   -0.7635 0.0000 0.0000
H3 0.0000 1.0162 1.1609   1.1609 -0.0406 1.0154
H4 -0.8801 -0.5081 1.1609   1.1609 -0.8591 -0.5429
H5 0.8801 -0.5081 1.1609   1.1609 0.8997 -0.4725
H6 0.0000 -1.0162 -1.1609   -1.1609 0.0406 -1.0154
H7 -0.8801 0.5081 -1.1609   -1.1609 -0.8997 0.4725
H8 0.8801 0.5081 -1.1609   -1.1609 0.8591 0.5429
Atom - Atom Distances (Å)
  C1 C2 H3 H4 H5 H6 H7 H8
C1 1.5271 1.0912 1.0912 1.0912 2.1763 2.1763 2.1763
C2 1.5271 2.1763 2.1763 2.1763 1.0912 1.0912 1.0912
H3 1.0912 2.1763 1.7602 1.7602 3.0857 2.5345 2.5345
H4 1.0912 2.1763 1.7602 1.7602 2.5345 2.5345 3.0857
H5 1.0912 2.1763 1.7602 1.7602 2.5345 3.0857 2.5345
H6 2.1763 1.0912 3.0857 2.5345 2.5345 1.7602 1.7602
H7 2.1763 1.0912 2.5345 2.5345 3.0857 1.7602 1.7602
H8 2.1763 1.0912 2.5345 3.0857 2.5345 1.7602 1.7602
Maximum atom distance is 3.0857Å 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 111.357 C1 C2 H7 111.357
C1 C2 H8 111.357 C2 C1 H3 111.357
C2 C1 H4 111.357 C2 C1 H5 111.357
H3 C1 H4 107.521 H3 C1 H5 107.521
H4 C1 H5 107.521 H6 C2 H7 107.521
H6 C2 H8 107.521 H7 C2 H8 107.521

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