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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=

B2PLYP/6-31G


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.2496 0.2882 0.0000   -0.1887 0.1634 0.2882
C2 -1.2642 0.3915 0.0000   0.9557 -0.8275 0.3915
Cl3 -2.1228 -1.2671 0.0000   1.6048 -1.3895 -1.2671
Cl4 0.8896 2.0553 0.0000   -0.6725 0.5823 2.0553
Cl5 0.8896 -0.5675 1.5147   -1.6640 -0.5628 -0.5675
Cl6 0.8896 -0.5675 -1.5147   0.3189 1.7274 -0.5675
H7 -1.5977 0.9093 0.8968   0.6209 -1.7238 0.9093
H8 -1.5977 0.9093 -0.8968   1.7949 -0.3678 0.9093
Atom - Atom Distances (Å)
  C1 C2 Cl3 Cl4 Cl5 Cl6 H7 H8
C1 1.5173 2.8368 1.8794 1.8537 1.8537 2.1454 2.1454
C2 1.5173 1.8677 2.7215 2.8023 2.8023 1.0879 1.0879
Cl3 2.8368 1.8677 4.4847 3.4436 3.4436 2.4117 2.4117
Cl4 1.8794 2.7215 4.4847 3.0288 3.0288 2.8817 2.8817
Cl5 1.8537 2.8023 3.4436 3.0288 3.0294 2.9580 3.7660
Cl6 1.8537 2.8023 3.4436 3.0288 3.0294 3.7660 2.9580
H7 2.1454 1.0879 2.4117 2.8817 2.9580 3.7660 1.7935
H8 2.1454 1.0879 2.4117 2.8817 3.7660 2.9580 1.7935
Maximum atom distance is 4.4847Å 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 113.464 C2 C1 Cl4 106.004
C2 C1 Cl5 112.079 C2 C1 Cl6 112.079
Cl4 C1 Cl5 108.451 Cl4 C1 Cl6 108.451
Cl5 C1 Cl6 109.596
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H7 109.773 C1 C2 H8 109.773
Cl3 C2 H7 106.362 Cl3 C2 H8 106.362
H7 C2 H8 111.037

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