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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

B97D3/6-31G*


Point group is D3d
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.0000 0.8022   0.8022 0.0000 0.0000
C2 0.0000 0.0000 -0.8022   -0.8022 0.0000 -0.0000
Cl3 0.0000 1.6913 1.4062   1.4062 -1.6913 -0.0000
Cl4 -1.4647 -0.8456 1.4062   1.4062 0.8456 1.4647
Cl5 1.4647 -0.8456 1.4062   1.4062 0.8456 -1.4647
Cl6 0.0000 -1.6913 -1.4062   -1.4062 1.6913 0.0000
Cl7 -1.4647 0.8456 -1.4062   -1.4062 -0.8456 1.4647
Cl8 1.4647 0.8456 -1.4062   -1.4062 -0.8456 -1.4647
Atom - Atom Distances (Å)
  C1 C2 Cl3 Cl4 Cl5 Cl6 Cl7 Cl8
C1 1.6043 1.7959 1.7959 1.7959 2.7816 2.7816 2.7816
C2 1.6043 2.7816 2.7816 2.7816 1.7959 1.7959 1.7959
Cl3 1.7959 2.7816 2.9294 2.9294 4.3990 3.2817 3.2817
Cl4 1.7959 2.7816 2.9294 2.9294 3.2817 3.2817 4.3990
Cl5 1.7959 2.7816 2.9294 2.9294 3.2817 4.3990 3.2817
Cl6 2.7816 1.7959 4.3990 3.2817 3.2817 2.9294 2.9294
Cl7 2.7816 1.7959 3.2817 3.2817 4.3990 2.9294 2.9294
Cl8 2.7816 1.7959 3.2817 4.3990 3.2817 2.9294 2.9294
Maximum atom distance is 4.3990Å 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 109.654 C1 C2 Cl7 109.654
C1 C2 Cl8 109.654 C2 C1 Cl3 109.654
C2 C1 Cl4 109.654 C2 C1 Cl5 109.654
Cl3 C1 Cl4 109.288 Cl3 C1 Cl5 109.288
Cl4 C1 Cl5 109.288 Cl6 C2 Cl7 109.288
Cl6 C2 Cl8 109.288 Cl7 C2 Cl8 109.288

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