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Geometry for CH3CCl2CH3 (Propane, 2,2-dichloro-) 1A1 C2V

1910171554
InChI=1S/C3H6Cl2/c1-3(2,4)5/h1-2H3 INChIKey=ZEOVXNVKXIPWMS-UHFFFAOYSA-N

HSEh1PBE/6-31G(2df,p)


Point group is C2v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.0000 0.3404   0.0000 0.3404 0.0000
Cl2 1.4570 0.0000 -0.7155   1.4570 -0.7155 0.0000
Cl3 -1.4570 0.0000 -0.7155   -1.4570 -0.7155 0.0000
C4 0.0000 1.2675 1.1685   0.0000 1.1685 1.2675
C5 0.0000 -1.2675 1.1685   0.0000 1.1685 -1.2675
H6 0.0000 2.1497 0.5270   0.0000 0.5270 2.1497
H7 0.0000 -2.1497 0.5270   0.0000 0.5270 -2.1497
H8 -0.8909 1.2880 1.8024   -0.8909 1.8024 1.2880
H9 0.8909 1.2880 1.8024   0.8909 1.8024 1.2880
H10 0.8909 -1.2880 1.8024   0.8909 1.8024 -1.2880
H11 -0.8909 -1.2880 1.8024   -0.8909 1.8024 -1.2880
Atom - Atom Distances (Å)
  C1 Cl2 Cl3 C4 C5 H6 H7 H8 H9 H10 H11
C1 1.7994 1.7994 1.5141 1.5141 2.1578 2.1578 2.1425 2.1425 2.1425 2.1425
Cl2 1.7994 2.9140 2.6980 2.6980 2.8789 2.8789 3.6758 2.8843 2.8843 3.6758
Cl3 1.7994 2.9140 2.6980 2.6980 2.8789 2.8789 2.8843 3.6758 3.6758 2.8843
C4 1.5141 2.6980 2.6980 2.5351 1.0908 3.4770 1.0936 1.0936 2.7796 2.7796
C5 1.5141 2.6980 2.6980 2.5351 3.4770 1.0908 2.7796 2.7796 1.0936 1.0936
H6 2.1578 2.8789 2.8789 1.0908 3.4770 4.2995 1.7785 1.7785 3.7734 3.7734
H7 2.1578 2.8789 2.8789 3.4770 1.0908 4.2995 3.7734 3.7734 1.7785 1.7785
H8 2.1425 3.6758 2.8843 1.0936 2.7796 1.7785 3.7734 1.7819 3.1322 2.5759
H9 2.1425 2.8843 3.6758 1.0936 2.7796 1.7785 3.7734 1.7819 2.5759 3.1322
H10 2.1425 2.8843 3.6758 2.7796 1.0936 3.7734 1.7785 3.1322 2.5759 1.7819
H11 2.1425 3.6758 2.8843 2.7796 1.0936 3.7734 1.7785 2.5759 3.1322 1.7819
Maximum atom distance is 4.2995Å between atoms H6 and H7.
picture of Propane, 2,2-dichloro-
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
Cl2 C1 Cl3 108.138 Cl2 C1 C4 108.721
Cl2 C1 C5 108.721 Cl3 C1 C4 108.721
Cl3 C1 C5 108.721 C4 C1 C5 113.683
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C4 H6 110.818 C1 C4 H8 109.431
C1 C4 H9 109.431 C1 C5 H7 110.818
C1 C5 H10 109.431 C1 C5 H11 109.431
H6 C4 H8 109.012 H6 C4 H9 109.012
H7 C5 H10 109.012 H7 C5 H11 109.012
H8 C4 H9 109.112 H10 C5 H11 109.112

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