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Geometry for CH2ClCCl3 (1,1,1,2-tetrachloroethane) 1A' CS

1910171554
InChI=1S/C2H2Cl4/c3-1-2(4,5)6/h1H2 INChIKey=

mPW1PW91/6-31G(2df,p)


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.2692 0.2804 0.0000   0.3863 0.0000 0.0433
C2 -1.2550 0.3701 0.0000   -0.7278 0.0000 1.0874
Cl3 -2.0523 -1.2085 0.0000   -2.3505 0.0000 0.3841
Cl4 0.8615 1.9630 0.0000   1.9180 0.0000 0.9575
Cl5 0.8615 -0.5456 1.4480   0.3131 1.4480 -0.9705
Cl6 0.8615 -0.5456 -1.4480   0.3131 -1.4480 -0.9705
H7 -1.5676 0.9096 0.8930   -0.6229 0.8930 1.7020
H8 -1.5676 0.9096 -0.8930   -0.6229 -0.8930 1.7020
Atom - Atom Distances (Å)
  C1 C2 Cl3 Cl4 Cl5 Cl6 H7 H8
C1 1.5268 2.7579 1.7838 1.7691 1.7691 2.1371 2.1371
C2 1.5268 1.7685 2.6490 2.7230 2.7230 1.0892 1.0892
Cl3 2.7579 1.7685 4.3068 3.3206 3.3206 2.3492 2.3492
Cl4 1.7838 2.6490 4.3068 2.8965 2.8965 2.7943 2.7943
Cl5 1.7691 2.7230 3.3206 2.8965 2.8960 2.8855 3.6741
Cl6 1.7691 2.7230 3.3206 2.8965 2.8960 3.6741 2.8855
H7 2.1371 1.0892 2.3492 2.7943 2.8855 3.6741 1.7861
H8 2.1371 1.0892 2.3492 2.7943 3.6741 2.8855 1.7861
Maximum atom distance is 4.3068Å between atoms Cl3 and Cl4.
picture of 1,1,1,2-tetrachloroethane
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 Cl3 113.429 C2 C1 Cl4 106.029
C2 C1 Cl5 111.203 C2 C1 Cl6 111.203
Cl4 C1 Cl5 109.220 Cl4 C1 Cl6 109.220
Cl5 C1 Cl6 109.864
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H7 108.395 C1 C2 H8 108.395
Cl3 C2 H7 108.227 Cl3 C2 H8 108.227
H7 C2 H8 110.156

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