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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=

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


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.2684 0.2844 0.0000   0.3885 0.0000 0.0446
C2 -1.2601 0.3695 0.0000   -0.7259 0.0000 1.0943
Cl3 -2.0466 -1.2209 0.0000   -2.3519 0.0000 0.3844
Cl4 0.8606 1.9673 0.0000   1.9255 0.0000 0.9505
Cl5 0.8606 -0.5419 1.4511   0.3093 1.4511 -0.9689
Cl6 0.8606 -0.5419 -1.4511   0.3093 -1.4511 -0.9689
H7 -1.5749 0.9064 0.8931   -0.6209 0.8931 1.7078
H8 -1.5749 0.9064 -0.8931   -0.6209 -0.8931 1.7078
Atom - Atom Distances (Å)
  C1 C2 Cl3 Cl4 Cl5 Cl6 H7 H8
C1 1.5309 2.7614 1.7841 1.7717 1.7717 2.1407 2.1407
C2 1.5309 1.7742 2.6553 2.7265 2.7265 1.0886 1.0886
Cl3 2.7614 1.7742 4.3148 3.3195 3.3195 2.3549 2.3549
Cl4 1.7841 2.6553 4.3148 2.8986 2.8986 2.8027 2.8027
Cl5 1.7717 2.7265 3.3195 2.8986 2.9022 2.8881 3.6776
Cl6 1.7717 2.7265 3.3195 2.8986 2.9022 3.6776 2.8881
H7 2.1407 1.0886 2.3549 2.8027 2.8881 3.6776 1.7861
H8 2.1407 1.0886 2.3549 2.8027 3.6776 2.8881 1.7861
Maximum atom distance is 4.3148Å 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 113.128 C2 C1 Cl4 106.199
C2 C1 Cl5 111.079 C2 C1 Cl6 111.079
Cl4 C1 Cl5 109.207 Cl4 C1 Cl6 109.207
Cl5 C1 Cl6 109.971
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H7 108.432 C1 C2 H8 108.432
Cl3 C2 H7 108.295 Cl3 C2 H8 108.295
H7 C2 H8 110.253

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