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Geometry for C2Cl6 (hexachloroethane) 1A1g D3D

1910171554
InChI=1S/C2Cl6/c3-1(4,5)2(6,7)8 INChIKey=VHHHONWQHHHLTI-UHFFFAOYSA-N

PBEPBE/6-311G**


Point group is D3d
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.0000 0.7994   0.0000 -0.7994 0.0000
C2 0.0000 0.0000 -0.7994   0.0000 0.7994 -0.0000
Cl3 0.0000 1.6868 1.4030   1.6868 -1.4030 0.0000
Cl4 -1.4608 -0.8434 1.4030   -0.8434 -1.4030 1.4608
Cl5 1.4608 -0.8434 1.4030   -0.8434 -1.4030 -1.4608
Cl6 0.0000 -1.6868 -1.4030   -1.6868 1.4030 -0.0000
Cl7 -1.4608 0.8434 -1.4030   0.8434 1.4030 1.4608
Cl8 1.4608 0.8434 -1.4030   0.8434 1.4030 -1.4608
Atom - Atom Distances (Å)
  C1 C2 Cl3 Cl4 Cl5 Cl6 Cl7 Cl8
C1 1.5988 1.7916 1.7916 1.7916 2.7741 2.7741 2.7741
C2 1.5988 2.7741 2.7741 2.7741 1.7916 1.7916 1.7916
Cl3 1.7916 2.7741 2.9217 2.9217 4.3881 3.2740 3.2740
Cl4 1.7916 2.7741 2.9217 2.9217 3.2740 3.2740 4.3881
Cl5 1.7916 2.7741 2.9217 2.9217 3.2740 4.3881 3.2740
Cl6 2.7741 1.7916 4.3881 3.2740 3.2740 2.9217 2.9217
Cl7 2.7741 1.7916 3.2740 3.2740 4.3881 2.9217 2.9217
Cl8 2.7741 1.7916 3.2740 4.3881 3.2740 2.9217 2.9217
Maximum atom distance is 4.3881Å between atoms Cl4 and Cl8.
picture of hexachloroethane
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 Cl6 109.689 C1 C2 Cl7 109.689
C1 C2 Cl8 109.689 C2 C1 Cl3 109.689
C2 C1 Cl4 109.689 C2 C1 Cl5 109.689
Cl3 C1 Cl4 109.253 Cl3 C1 Cl5 109.253
Cl4 C1 Cl5 109.253 Cl6 C2 Cl7 109.253
Cl6 C2 Cl8 109.253 Cl7 C2 Cl8 109.253

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