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

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

B1B95/6-31G(2df,p)


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 1.1652 0.2239 0.0000   -1.1718 -0.1863 0.0000
C2 0.0000 0.5148 0.0000   -0.0166 -0.5145 0.0000
C3 -1.3962 0.8739 0.0000   1.3674 -0.9184 0.0000
Cl4 2.7441 -0.1727 0.0000   -2.7372 0.2608 0.0000
Cl5 -2.4677 -0.5673 0.0000   2.4846 0.4876 0.0000
H6 -1.6569 1.4515 0.8858   1.6094 -1.5040 0.8858
H7 -1.6569 1.4515 -0.8858   1.6094 -1.5040 -0.8858
Atom - Atom Distances (Å)
  C1 C2 C3 Cl4 Cl5 H6 H7
C1 1.2009 2.6425 1.6280 3.7180 3.2024 3.2024
C2 1.2009 1.4416 2.8289 2.6945 2.0994 2.0994
C3 2.6425 1.4416 4.2705 1.7959 1.0891 1.0891
Cl4 1.6280 2.8289 4.2705 5.2267 4.7740 4.7740
Cl5 3.7180 2.6945 1.7959 5.2267 2.3489 2.3489
H6 3.2024 2.0994 1.0891 4.7740 2.3489 1.7715
H7 3.2024 2.0994 1.0891 4.7740 2.3489 1.7715
Maximum atom distance is 5.2267Å 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 179.592 C2 C1 Cl4 179.917
C2 C3 Cl5 112.206
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C2 C3 H6 111.342 C2 C3 H7 111.342
Cl5 C3 H6 106.425 Cl5 C3 H7 106.425
H6 C3 H7 108.839

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