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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)=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 0.7906   0.7906 0.0000 0.0000
C2 0.0000 0.0000 -0.7906   -0.7906 0.0000 0.0000
Cl3 0.0000 1.6728 1.3897   1.3897 0.0209 1.6726
Cl4 -1.4487 -0.8364 1.3897   1.3897 -1.4590 -0.8182
Cl5 1.4487 -0.8364 1.3897   1.3897 1.4381 -0.8544
Cl6 0.0000 -1.6728 -1.3897   -1.3897 -0.0209 -1.6726
Cl7 -1.4487 0.8364 -1.3897   -1.3897 -1.4381 0.8544
Cl8 1.4487 0.8364 -1.3897   -1.3897 1.4590 0.8182
Atom - Atom Distances (Å)
  C1 C2 Cl3 Cl4 Cl5 Cl6 Cl7 Cl8
C1 1.5812 1.7768 1.7768 1.7768 2.7481 2.7481 2.7481
C2 1.5812 2.7481 2.7481 2.7481 1.7768 1.7768 1.7768
Cl3 1.7768 2.7481 2.8973 2.8973 4.3495 3.2440 3.2440
Cl4 1.7768 2.7481 2.8973 2.8973 3.2440 3.2440 4.3495
Cl5 1.7768 2.7481 2.8973 2.8973 3.2440 4.3495 3.2440
Cl6 2.7481 1.7768 4.3495 3.2440 3.2440 2.8973 2.8973
Cl7 2.7481 1.7768 3.2440 3.2440 4.3495 2.8973 2.8973
Cl8 2.7481 1.7768 3.2440 4.3495 3.2440 2.8973 2.8973
Maximum atom distance is 4.3495Å 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 109.705 C1 C2 Cl7 109.705
C1 C2 Cl8 109.705 C2 C1 Cl3 109.705
C2 C1 Cl4 109.705 C2 C1 Cl5 109.705
Cl3 C1 Cl4 109.237 Cl3 C1 Cl5 109.237
Cl4 C1 Cl5 109.237 Cl6 C2 Cl7 109.237
Cl6 C2 Cl8 109.237 Cl7 C2 Cl8 109.237

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