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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

QCISD/Def2TZVPP


Point group is C2v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.0000 0.3339   0.0000 0.3339 0.0000
Cl2 1.4572 0.0000 -0.7152   1.4572 -0.7152 0.0000
Cl3 -1.4572 0.0000 -0.7152   -1.4572 -0.7152 0.0000
C4 0.0000 1.2652 1.1705   0.0000 1.1705 1.2652
C5 0.0000 -1.2652 1.1705   0.0000 1.1705 -1.2652
H6 0.0000 2.1451 0.5322   0.0000 0.5322 2.1451
H7 0.0000 -2.1451 0.5322   0.0000 0.5322 -2.1451
H8 -0.8887 1.2813 1.8006   -0.8887 1.8006 1.2813
H9 0.8887 1.2813 1.8006   0.8887 1.8006 1.2813
H10 0.8887 -1.2813 1.8006   0.8887 1.8006 -1.2813
H11 -0.8887 -1.2813 1.8006   -0.8887 1.8006 -1.2813
Atom - Atom Distances (Å)
  C1 Cl2 Cl3 C4 C5 H6 H7 H8 H9 H10 H11
C1 1.7955 1.7955 1.5168 1.5168 2.1543 2.1543 2.1407 2.1407 2.1407 2.1407
Cl2 1.7955 2.9144 2.6981 2.6981 2.8777 2.8777 3.6707 2.8799 2.8799 3.6707
Cl3 1.7955 2.9144 2.6981 2.6981 2.8777 2.8777 2.8799 3.6707 3.6707 2.8799
C4 1.5168 2.6981 2.6981 2.5304 1.0870 3.4696 1.0896 1.0896 2.7697 2.7697
C5 1.5168 2.6981 2.6981 2.5304 3.4696 1.0870 2.7697 2.7697 1.0896 1.0896
H6 2.1543 2.8777 2.8777 1.0870 3.4696 4.2903 1.7734 1.7734 3.7602 3.7602
H7 2.1543 2.8777 2.8777 3.4696 1.0870 4.2903 3.7602 3.7602 1.7734 1.7734
H8 2.1407 3.6707 2.8799 1.0896 2.7697 1.7734 3.7602 1.7774 3.1186 2.5626
H9 2.1407 2.8799 3.6707 1.0896 2.7697 1.7734 3.7602 1.7774 2.5626 3.1186
H10 2.1407 2.8799 3.6707 2.7697 1.0896 3.7602 1.7734 3.1186 2.5626 1.7774
H11 2.1407 3.6707 2.8799 2.7697 1.0896 3.7602 1.7734 2.5626 3.1186 1.7774
Maximum atom distance is 4.2903Å 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 108.498 Cl2 C1 C4 108.799
Cl2 C1 C5 108.799 Cl3 C1 C4 108.799
Cl3 C1 C5 108.799 C4 C1 C5 113.055
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C4 H6 110.572 C1 C4 H8 109.346
C1 C4 H9 109.346 C1 C5 H7 110.572
C1 C5 H10 109.346 C1 C5 H11 109.346
H6 C4 H8 109.125 H6 C4 H9 109.125
H7 C5 H10 109.125 H7 C5 H11 109.125
H8 C4 H9 109.307 H10 C5 H11 109.307

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