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

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

CID/6-31G*


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -1.6327 2.0048 0.0000   -0.9348 -1.3386 2.0048
C2 -0.7395 1.2096 0.0000   -0.4234 -0.6063 1.2096
C3 0.3839 0.2871 0.0000   0.2198 0.3147 0.2871
Cl4 0.3839 -0.7215 1.4637   1.4198 -0.5233 -0.7215
Cl5 0.3839 -0.7215 -1.4637   -0.9803 1.1527 -0.7215
H6 -2.4424 2.6925 0.0000   -1.3984 -2.0025 2.6925
H7 1.3206 0.8292 0.0000   0.7561 1.0827 0.8292
Atom - Atom Distances (Å)
  C1 C2 C3 Cl4 Cl5 H6 H7
C1 1.1959 2.6490 3.6934 3.6934 1.0624 3.1786
C2 1.1959 1.4536 2.6708 2.6708 2.2581 2.0949
C3 2.6490 1.4536 1.7775 1.7775 3.7113 1.0823
Cl4 3.6934 2.6708 1.7775 2.9274 4.6675 2.3291
Cl5 3.6934 2.6708 1.7775 2.9274 4.6675 2.3291
H6 1.0624 2.2581 3.7113 4.6675 4.6675 4.1990
H7 3.1786 2.0949 1.0823 2.3291 2.3291 4.1990
Maximum atom distance is 4.6675Å 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 177.711 C2 C3 Cl4 111.105
C2 C3 Cl5 111.105 Cl4 C3 Cl5 110.862
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C2 C1 H6 178.660 C2 C3 H7 110.547
Cl4 C3 H7 106.513 Cl5 C3 H7 106.513

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