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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

M06-2X/6-311G**


Point group is C2v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.0000 0.3415   0.0000 0.3415 0.0000
Cl2 1.4613 0.0000 -0.7177   1.4613 -0.7177 0.0000
Cl3 -1.4613 0.0000 -0.7177   -1.4613 -0.7177 0.0000
C4 0.0000 1.2670 1.1727   0.0000 1.1727 1.2670
C5 0.0000 -1.2670 1.1727   0.0000 1.1727 -1.2670
H6 0.0000 2.1473 0.5317   0.0000 0.5317 2.1473
H7 0.0000 -2.1473 0.5317   0.0000 0.5317 -2.1473
H8 -0.8902 1.2835 1.8039   -0.8902 1.8039 1.2835
H9 0.8902 1.2835 1.8039   0.8902 1.8039 1.2835
H10 0.8902 -1.2835 1.8039   0.8902 1.8039 -1.2835
H11 -0.8902 -1.2835 1.8039   -0.8902 1.8039 -1.2835
Atom - Atom Distances (Å)
  C1 Cl2 Cl3 C4 C5 H6 H7 H8 H9 H10 H11
C1 1.8048 1.8048 1.5153 1.5153 2.1557 2.1557 2.1397 2.1397 2.1397 2.1397
Cl2 1.8048 2.9227 2.7045 2.7045 2.8823 2.8823 3.6790 2.8865 2.8865 3.6790
Cl3 1.8048 2.9227 2.7045 2.7045 2.8823 2.8823 2.8865 3.6790 3.6790 2.8865
C4 1.5153 2.7045 2.7045 2.5341 1.0889 3.4740 1.0914 1.0914 2.7742 2.7742
C5 1.5153 2.7045 2.7045 2.5341 3.4740 1.0889 2.7742 2.7742 1.0914 1.0914
H6 2.1557 2.8823 2.8823 1.0889 3.4740 4.2947 1.7768 1.7768 3.7658 3.7658
H7 2.1557 2.8823 2.8823 3.4740 1.0889 4.2947 3.7658 3.7658 1.7768 1.7768
H8 2.1397 3.6790 2.8865 1.0914 2.7742 1.7768 3.7658 1.7803 3.1240 2.5670
H9 2.1397 2.8865 3.6790 1.0914 2.7742 1.7768 3.7658 1.7803 2.5670 3.1240
H10 2.1397 2.8865 3.6790 2.7742 1.0914 3.7658 1.7768 3.1240 2.5670 1.7803
H11 2.1397 3.6790 2.8865 2.7742 1.0914 3.7658 1.7768 2.5670 3.1240 1.7803
Maximum atom distance is 4.2947Å 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 108.130 Cl2 C1 C4 108.778
Cl2 C1 C5 108.778 Cl3 C1 C4 108.778
Cl3 C1 C5 108.778 C4 C1 C5 113.472
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C4 H6 110.675 C1 C4 H8 109.258
C1 C4 H9 109.258 C1 C5 H7 110.675
C1 C5 H10 109.258 C1 C5 H11 109.258
H6 C4 H8 109.163 H6 C4 H9 109.163
H7 C5 H10 109.163 H7 C5 H11 109.163
H8 C4 H9 109.304 H10 C5 H11 109.304

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