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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

B2PLYP=FULL/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 0.7940   0.0000 -0.7940 0.0000
C2 0.0000 0.0000 -0.7940   0.0000 0.7940 -0.0000
Cl3 0.0000 1.6768 1.3964   1.6768 -1.3964 0.0000
Cl4 -1.4521 -0.8384 1.3964   -0.8384 -1.3964 1.4521
Cl5 1.4521 -0.8384 1.3964   -0.8384 -1.3964 -1.4521
Cl6 0.0000 -1.6768 -1.3964   -1.6768 1.3964 -0.0000
Cl7 -1.4521 0.8384 -1.3964   0.8384 1.3964 1.4521
Cl8 1.4521 0.8384 -1.3964   0.8384 1.3964 -1.4521
Atom - Atom Distances (Å)
  C1 C2 Cl3 Cl4 Cl5 Cl6 Cl7 Cl8
C1 1.5880 1.7817 1.7817 1.7817 2.7585 2.7585 2.7585
C2 1.5880 2.7585 2.7585 2.7585 1.7817 1.7817 1.7817
Cl3 1.7817 2.7585 2.9043 2.9043 4.3641 3.2574 3.2574
Cl4 1.7817 2.7585 2.9043 2.9043 3.2574 3.2574 4.3641
Cl5 1.7817 2.7585 2.9043 2.9043 3.2574 4.3641 3.2574
Cl6 2.7585 1.7817 4.3641 3.2574 3.2574 2.9043 2.9043
Cl7 2.7585 1.7817 3.2574 3.2574 4.3641 2.9043 2.9043
Cl8 2.7585 1.7817 3.2574 4.3641 3.2574 2.9043 2.9043
Maximum atom distance is 4.3641Å 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 109.759 C1 C2 Cl7 109.759
C1 C2 Cl8 109.759 C2 C1 Cl3 109.759
C2 C1 Cl4 109.759 C2 C1 Cl5 109.759
Cl3 C1 Cl4 109.182 Cl3 C1 Cl5 109.182
Cl4 C1 Cl5 109.181 Cl6 C2 Cl7 109.182
Cl6 C2 Cl8 109.182 Cl7 C2 Cl8 109.181

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