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Geometry for CHCl2CCH (3,3-dichloropropyne) 1A' CS

1910171554
InChI=1S/C3H2Cl2/c1-2-3(4)5/h1,3H INChIKey=

QCISD/cc-pVDZ


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -1.6666 2.0245 0.0000   -0.9568 -1.3645 2.0245
C2 -0.7514 1.2140 0.0000   -0.4314 -0.6152 1.2140
C3 0.3914 0.2933 0.0000   0.2247 0.3205 0.2933
Cl4 0.3914 -0.7282 1.4791   1.4357 -0.5287 -0.7282
Cl5 0.3914 -0.7282 -1.4791   -0.9863 1.1697 -0.7282
H6 -2.4896 2.7207 0.0000   -1.4293 -2.0383 2.7207
H7 1.3407 0.8462 0.0000   0.7698 1.0977 0.8462
Atom - Atom Distances (Å)
  C1 C2 C3 Cl4 Cl5 H6 H7
C1 1.2224 2.6893 3.7417 3.7417 1.0780 3.2299
C2 1.2224 1.4676 2.6955 2.6955 2.3003 2.1242
C3 2.6893 1.4676 1.7975 1.7975 3.7673 1.0986
Cl4 3.7417 2.6955 1.7975 2.9581 4.7310 2.3596
Cl5 3.7417 2.6955 1.7975 2.9581 4.7310 2.3596
H6 1.0780 2.3003 3.7673 4.7310 4.7310 4.2644
H7 3.2299 2.1242 1.0986 2.3596 2.3596 4.2644
Maximum atom distance is 4.7310Å between atoms Cl4 and H6.
picture of 3,3-dichloropropyne
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 C3 177.326 C2 C3 Cl4 110.886
C2 C3 Cl5 110.886 Cl4 C3 Cl5 110.739
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C2 C1 H6 178.701 C2 C3 H7 110.926
Cl4 C3 H7 106.620 Cl5 C3 H7 106.620

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