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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=FULLultrafine/Def2TZVPP


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 1.6689 1.3904   1.3904 -1.6689 -0.0000
Cl4 -1.4453 -0.8344 1.3904   1.3904 0.8344 1.4453
Cl5 1.4453 -0.8344 1.3904   1.3904 0.8344 -1.4453
Cl6 0.0000 -1.6689 -1.3904   -1.3904 1.6689 0.0000
Cl7 -1.4453 0.8344 -1.3904   -1.3904 -0.8344 1.4453
Cl8 1.4453 0.8344 -1.3904   -1.3904 -0.8344 -1.4453
Atom - Atom Distances (Å)
  C1 C2 Cl3 Cl4 Cl5 Cl6 Cl7 Cl8
C1 1.5814 1.7733 1.7733 1.7733 2.7463 2.7463 2.7463
C2 1.5814 2.7463 2.7463 2.7463 1.7733 1.7733 1.7733
Cl3 1.7733 2.7463 2.8905 2.8905 4.3443 3.2431 3.2431
Cl4 1.7733 2.7463 2.8905 2.8905 3.2431 3.2431 4.3443
Cl5 1.7733 2.7463 2.8905 2.8905 3.2431 4.3443 3.2431
Cl6 2.7463 1.7733 4.3443 3.2431 3.2431 2.8905 2.8905
Cl7 2.7463 1.7733 3.2431 3.2431 4.3443 2.8905 2.8905
Cl8 2.7463 1.7733 3.2431 4.3443 3.2431 2.8905 2.8905
Maximum atom distance is 4.3443Å 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 109.765 C1 C2 Cl7 109.765
C1 C2 Cl8 109.765 C2 C1 Cl3 109.765
C2 C1 Cl4 109.765 C2 C1 Cl5 109.765
Cl3 C1 Cl4 109.176 Cl3 C1 Cl5 109.176
Cl4 C1 Cl5 109.176 Cl6 C2 Cl7 109.176
Cl6 C2 Cl8 109.176 Cl7 C2 Cl8 109.176

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