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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

CCSD(T)/aug-cc-pVDZ


Point group is D3d
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.0000 0.7907   0.7907 0.0000 0.0000
C2 0.0000 0.0000 -0.7907   -0.7907 0.0000 0.0000
Cl3 0.0000 1.6865 1.4004   1.4004 -0.8498 1.4567
Cl4 -1.4605 -0.8432 1.4004   1.4004 -0.8367 -1.4643
Cl5 1.4605 -0.8432 1.4004   1.4004 1.6865 0.0075
Cl6 0.0000 -1.6865 -1.4004   -1.4004 0.8498 -1.4567
Cl7 -1.4605 0.8432 -1.4004   -1.4004 -1.6865 -0.0075
Cl8 1.4605 0.8432 -1.4004   -1.4004 0.8367 1.4643
Atom - Atom Distances (Å)
  C1 C2 Cl3 Cl4 Cl5 Cl6 Cl7 Cl8
C1 1.5814 1.7933 1.7933 1.7933 2.7649 2.7649 2.7649
C2 1.5814 2.7649 2.7649 2.7649 1.7933 1.7933 1.7933
Cl3 1.7933 2.7649 2.9211 2.9211 4.3842 3.2693 3.2693
Cl4 1.7933 2.7649 2.9211 2.9211 3.2693 3.2693 4.3842
Cl5 1.7933 2.7649 2.9211 2.9211 3.2693 4.3842 3.2693
Cl6 2.7649 1.7933 4.3842 3.2693 3.2693 2.9211 2.9211
Cl7 2.7649 1.7933 3.2693 3.2693 4.3842 2.9211 2.9211
Cl8 2.7649 1.7933 3.2693 4.3842 3.2693 2.9211 2.9211
Maximum atom distance is 4.3842Å 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 109.876 C1 C2 Cl7 109.876
C1 C2 Cl8 109.876 C2 C1 Cl3 109.876
C2 C1 Cl4 109.876 C2 C1 Cl5 109.876
Cl3 C1 Cl4 109.064 Cl3 C1 Cl5 109.064
Cl4 C1 Cl5 109.064 Cl6 C2 Cl7 109.064
Cl6 C2 Cl8 109.064 Cl7 C2 Cl8 109.064

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