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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

B3PW91/6-31G*


Point group is C2v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.0000 0.3421   0.0000 0.3421 0.0000
Cl2 1.4705 0.0000 -0.7184   1.4705 -0.7184 0.0000
Cl3 -1.4705 0.0000 -0.7184   -1.4705 -0.7184 0.0000
C4 0.0000 1.2706 1.1729   0.0000 1.1729 1.2706
C5 0.0000 -1.2706 1.1729   0.0000 1.1729 -1.2706
H6 0.0000 2.1559 0.5333   0.0000 0.5333 2.1559
H7 0.0000 -2.1559 0.5333   0.0000 0.5333 -2.1559
H8 -0.8912 1.2918 1.8083   -0.8912 1.8083 1.2918
H9 0.8912 1.2918 1.8083   0.8912 1.8083 1.2918
H10 0.8912 -1.2918 1.8083   0.8912 1.8083 -1.2918
H11 -0.8912 -1.2918 1.8083   -0.8912 1.8083 -1.2918
Atom - Atom Distances (Å)
  C1 Cl2 Cl3 C4 C5 H6 H7 H8 H9 H10 H11
C1 1.8130 1.8130 1.5181 1.5181 2.1643 2.1643 2.1477 2.1477 2.1477 2.1477
Cl2 1.8130 2.9410 2.7118 2.7118 2.8943 2.8943 3.6920 2.8963 2.8963 3.6920
Cl3 1.8130 2.9410 2.7118 2.7118 2.8943 2.8943 2.8963 3.6920 3.6920 2.8963
C4 1.5181 2.7118 2.7118 2.5412 1.0922 3.4857 1.0947 1.0947 2.7863 2.7863
C5 1.5181 2.7118 2.7118 2.5412 3.4857 1.0922 2.7863 2.7863 1.0947 1.0947
H6 2.1643 2.8943 2.8943 1.0922 3.4857 4.3118 1.7795 1.7795 3.7823 3.7823
H7 2.1643 2.8943 2.8943 3.4857 1.0922 4.3118 3.7823 3.7823 1.7795 1.7795
H8 2.1477 3.6920 2.8963 1.0947 2.7863 1.7795 3.7823 1.7824 3.1387 2.5835
H9 2.1477 2.8963 3.6920 1.0947 2.7863 1.7795 3.7823 1.7824 2.5835 3.1387
H10 2.1477 2.8963 3.6920 2.7863 1.0947 3.7823 1.7795 3.1387 2.5835 1.7824
H11 2.1477 3.6920 2.8963 2.7863 1.0947 3.7823 1.7795 2.5835 3.1387 1.7824
Maximum atom distance is 4.3118Å 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 108.404 Cl2 C1 C4 108.669
Cl2 C1 C5 108.669 Cl3 C1 C4 108.669
Cl3 C1 C5 108.669 C4 C1 C5 113.642
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C4 H6 110.974 C1 C4 H8 109.501
C1 C4 H9 109.501 C1 C5 H7 110.974
C1 C5 H10 109.501 C1 C5 H11 109.501
H6 C4 H8 108.921 H6 C4 H9 108.921
H7 C5 H10 108.921 H7 C5 H11 108.921
H8 C4 H9 108.992 H10 C5 H11 108.992

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