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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

B3PW91/STO-3G


Point group is D3d
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.0000 0.8097   0.8097 0.0000 0.0000
C2 0.0000 0.0000 -0.8097   -0.8097 0.0000 0.0000
Cl3 0.0000 1.7356 1.4164   1.4164 1.7356 0.0000
Cl4 -1.5031 -0.8678 1.4164   1.4164 -0.8678 -1.5031
Cl5 1.5031 -0.8678 1.4164   1.4164 -0.8678 1.5031
Cl6 0.0000 -1.7356 -1.4164   -1.4164 -1.7356 0.0000
Cl7 -1.5031 0.8678 -1.4164   -1.4164 0.8678 -1.5031
Cl8 1.5031 0.8678 -1.4164   -1.4164 0.8678 1.5031
Atom - Atom Distances (Å)
  C1 C2 Cl3 Cl4 Cl5 Cl6 Cl7 Cl8
C1 1.6193 1.8386 1.8386 1.8386 2.8227 2.8227 2.8227
C2 1.6193 2.8227 2.8227 2.8227 1.8386 1.8386 1.8386
Cl3 1.8386 2.8227 3.0062 3.0062 4.4804 3.3222 3.3222
Cl4 1.8386 2.8227 3.0062 3.0062 3.3222 3.3222 4.4804
Cl5 1.8386 2.8227 3.0062 3.0062 3.3222 4.4804 3.3222
Cl6 2.8227 1.8386 4.4804 3.3222 3.3222 3.0062 3.0062
Cl7 2.8227 1.8386 3.3222 3.3222 4.4804 3.0062 3.0062
Cl8 2.8227 1.8386 3.3222 4.4804 3.3222 3.0062 3.0062
Maximum atom distance is 4.4804Å between atoms Cl3 and Cl6.
picture of hexachloroethane
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 Cl6 109.267 C1 C2 Cl7 109.267
C1 C2 Cl8 109.267 C2 C1 Cl3 109.267
C2 C1 Cl4 109.267 C2 C1 Cl5 109.267
Cl3 C1 Cl4 109.674 Cl3 C1 Cl5 109.674
Cl4 C1 Cl5 109.674 Cl6 C2 Cl7 109.674
Cl6 C2 Cl8 109.674 Cl7 C2 Cl8 109.674

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