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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

CCD/aug-cc-pVTZ


Point group is C2v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.0000 0.3367   0.0000 0.3367 0.0000
Cl2 1.4559 0.0000 -0.7157   1.4559 -0.7157 0.0000
Cl3 -1.4559 0.0000 -0.7157   -1.4559 -0.7157 0.0000
C4 0.0000 1.2658 1.1708   0.0000 1.1708 1.2658
C5 0.0000 -1.2658 1.1708   0.0000 1.1708 -1.2658
H6 0.0000 2.1448 0.5305   0.0000 0.5305 2.1448
H7 0.0000 -2.1448 0.5305   0.0000 0.5305 -2.1448
H8 -0.8891 1.2824 1.8008   -0.8891 1.8008 1.2824
H9 0.8891 1.2824 1.8008   0.8891 1.8008 1.2824
H10 0.8891 -1.2824 1.8008   0.8891 1.8008 -1.2824
H11 -0.8891 -1.2824 1.8008   -0.8891 1.8008 -1.2824
Atom - Atom Distances (Å)
  C1 Cl2 Cl3 C4 C5 H6 H7 H8 H9 H10 H11
C1 1.7965 1.7965 1.5159 1.5159 2.1535 2.1535 2.1398 2.1398 2.1398 2.1398
Cl2 1.7965 2.9118 2.6983 2.6983 2.8762 2.8762 3.6711 2.8808 2.8808 3.6711
Cl3 1.7965 2.9118 2.6983 2.6983 2.8762 2.8762 2.8808 3.6711 3.6711 2.8808
C4 1.5159 2.6983 2.6983 2.5316 1.0875 3.4702 1.0898 1.0898 2.7714 2.7714
C5 1.5159 2.6983 2.6983 2.5316 3.4702 1.0875 2.7714 2.7714 1.0898 1.0898
H6 2.1535 2.8762 2.8762 1.0875 3.4702 4.2895 1.7743 1.7743 3.7616 3.7616
H7 2.1535 2.8762 2.8762 3.4702 1.0875 4.2895 3.7616 3.7616 1.7743 1.7743
H8 2.1398 3.6711 2.8808 1.0898 2.7714 1.7743 3.7616 1.7783 3.1210 2.5648
H9 2.1398 2.8808 3.6711 1.0898 2.7714 1.7743 3.7616 1.7783 2.5648 3.1210
H10 2.1398 2.8808 3.6711 2.7714 1.0898 3.7616 1.7743 3.1210 2.5648 1.7783
H11 2.1398 3.6711 2.8808 2.7714 1.0898 3.7616 1.7743 2.5648 3.1210 1.7783
Maximum atom distance is 4.2895Å 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 108.276 Cl2 C1 C4 108.805
Cl2 C1 C5 108.805 Cl3 C1 C4 108.805
Cl3 C1 C5 108.805 C4 C1 C5 113.235
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C4 H6 110.543 C1 C4 H8 109.315
C1 C4 H9 109.315 C1 C5 H7 110.543
C1 C5 H10 109.315 C1 C5 H11 109.315
H6 C4 H8 109.153 H6 C4 H9 109.153
H7 C5 H10 109.153 H7 C5 H11 109.153
H8 C4 H9 109.342 H10 C5 H11 109.342

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