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

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

B3LYP/CEP-31G*


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 1.2052 0.2121 0.0000   -1.2082 -0.1947 0.0000
C2 0.0000 0.5331 0.0000   -0.0077 -0.5330 0.0000
C3 -1.4217 0.9250 0.0000   1.4082 -0.9453 0.0000
Cl4 2.8133 -0.2250 0.0000   -2.8098 0.2655 0.0000
Cl5 -2.5398 -0.5412 0.0000   2.5474 0.5046 0.0000
H6 -1.6753 1.5027 0.8998   1.6535 -1.5266 0.8998
H7 -1.6753 1.5027 -0.8998   1.6535 -1.5266 -0.8998
Atom - Atom Distances (Å)
  C1 C2 C3 Cl4 Cl5 H6 H7
C1 1.2473 2.7219 1.6664 3.8201 3.2822 3.2822
C2 1.2473 1.4747 2.9137 2.7577 2.1345 2.1345
C3 2.7219 1.4747 4.3883 1.8439 1.0989 1.0989
Cl4 1.6664 2.9137 4.3883 5.3625 4.8930 4.8930
Cl5 3.8201 2.7577 1.8439 5.3625 2.3947 2.3947
H6 3.2822 2.1345 1.0989 4.8930 2.3947 1.7996
H7 3.2822 2.1345 1.0989 4.8930 2.3947 1.7996
Maximum atom distance is 5.3625Å 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 179.502 C2 C1 Cl4 179.707
C2 C3 Cl5 111.919
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C2 C3 H6 111.234 C2 C3 H7 111.234
Cl5 C3 H6 106.145 Cl5 C3 H7 106.145
H6 C3 H7 109.924

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