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Geometry for CH2ClCCCl (1,3-dichloropropyne) 1A' CS

1910171554
InChI=1S/C3H2Cl2/c4-2-1-3-5/h2H2 INChIKey=

PBEPBEultrafine/6-31G(2df,p)


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 1.1797 0.2266 0.0000   -1.1868 -0.1856 0.0000
C2 0.0000 0.5242 0.0000   -0.0182 -0.5239 0.0000
C3 -1.3970 0.8835 0.0000   1.3656 -0.9314 0.0000
Cl4 2.7657 -0.1711 0.0000   -2.7581 0.2668 0.0000
Cl5 -2.4923 -0.5778 0.0000   2.5108 0.4912 0.0000
H6 -1.6716 1.4629 0.8946   1.6199 -1.5199 0.8946
H7 -1.6716 1.4629 -0.8946   1.6199 -1.5199 -0.8946
Atom - Atom Distances (Å)
  C1 C2 C3 Cl4 Cl5 H6 H7
C1 1.2167 2.6592 1.6351 3.7591 3.2340 3.2340
C2 1.2167 1.4425 2.8517 2.7251 2.1156 2.1156
C3 2.6592 1.4425 4.2942 1.8262 1.1006 1.1006
Cl4 1.6351 2.8517 4.2942 5.2737 4.8124 4.8124
Cl5 3.7591 2.7251 1.8262 5.2737 2.3745 2.3745
H6 3.2340 2.1156 1.1006 4.8124 2.3745 1.7892
H7 3.2340 2.1156 1.1006 4.8124 2.3745 1.7892
Maximum atom distance is 5.2737Å between atoms Cl4 and Cl5.
picture of 1,3-dichloropropyne
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 C3 179.735 C2 C1 Cl4 179.917
C2 C3 Cl5 112.428
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C2 C3 H6 111.883 C2 C3 H7 111.883
Cl5 C3 H6 105.760 Cl5 C3 H7 105.760
H6 C3 H7 108.744

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