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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

wB97X-D/TZVP


Point group is C2v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.0000 0.3455   0.0000 0.3455 0.0000
Cl2 1.4694 0.0000 -0.7207   1.4694 -0.7207 0.0000
Cl3 -1.4694 0.0000 -0.7207   -1.4694 -0.7207 0.0000
C4 0.0000 1.2661 1.1761   0.0000 1.1761 1.2661
C5 0.0000 -1.2661 1.1761   0.0000 1.1761 -1.2661
H6 0.0000 2.1494 0.5404   0.0000 0.5404 2.1494
H7 0.0000 -2.1494 0.5404   0.0000 0.5404 -2.1494
H8 -0.8883 1.2842 1.8089   -0.8883 1.8089 1.2842
H9 0.8883 1.2842 1.8089   0.8883 1.8089 1.2842
H10 0.8883 -1.2842 1.8089   0.8883 1.8089 -1.2842
H11 -0.8883 -1.2842 1.8089   -0.8883 1.8089 -1.2842
Atom - Atom Distances (Å)
  C1 Cl2 Cl3 C4 C5 H6 H7 H8 H9 H10 H11
C1 1.8154 1.8154 1.5142 1.5142 2.1582 2.1582 2.1400 2.1400 2.1400 2.1400
Cl2 1.8154 2.9387 2.7129 2.7129 2.8929 2.8929 3.6887 2.8958 2.8958 3.6887
Cl3 1.8154 2.9387 2.7129 2.7129 2.8929 2.8929 2.8958 3.6887 3.6887 2.8958
C4 1.5142 2.7129 2.7129 2.5322 1.0882 3.4741 1.0908 1.0908 2.7737 2.7737
C5 1.5142 2.7129 2.7129 2.5322 3.4741 1.0882 2.7737 2.7737 1.0908 1.0908
H6 2.1582 2.8929 2.8929 1.0882 3.4741 4.2987 1.7738 1.7738 3.7666 3.7666
H7 2.1582 2.8929 2.8929 3.4741 1.0882 4.2987 3.7666 3.7666 1.7738 1.7738
H8 2.1400 3.6887 2.8958 1.0908 2.7737 1.7738 3.7666 1.7765 3.1230 2.5685
H9 2.1400 2.8958 3.6887 1.0908 2.7737 1.7738 3.7666 1.7765 2.5685 3.1230
H10 2.1400 2.8958 3.6887 2.7737 1.0908 3.7666 1.7738 3.1230 2.5685 1.7765
H11 2.1400 3.6887 2.8958 2.7737 1.0908 3.7666 1.7738 2.5685 3.1230 1.7765
Maximum atom distance is 4.2987Å 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 108.070 Cl2 C1 C4 108.792
Cl2 C1 C5 108.792 Cl3 C1 C4 108.792
Cl3 C1 C5 108.792 C4 C1 C5 113.471
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C4 H6 110.994 C1 C4 H8 109.398
C1 C4 H9 109.398 C1 C5 H7 110.994
C1 C5 H10 109.398 C1 C5 H11 109.398
H6 C4 H8 108.988 H6 C4 H9 108.988
H7 C5 H10 108.988 H7 C5 H11 108.988
H8 C4 H9 109.045 H10 C5 H11 109.045

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