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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/3-21G


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -1.6630 2.0182 0.0000   -0.9570 -1.3600 2.0182
C2 -0.7493 1.2373 0.0000   -0.4312 -0.6127 1.2373
C3 0.3905 0.3532 0.0000   0.2247 0.3193 0.3532
Cl4 0.3905 -0.7415 1.5278   1.4741 -0.5599 -0.7415
Cl5 0.3905 -0.7415 -1.5278   -1.0247 1.1985 -0.7415
H6 -2.4862 2.6890 0.0000   -1.4308 -2.0332 2.6890
H7 1.3406 0.8699 0.0000   0.7715 1.0963 0.8699
Atom - Atom Distances (Å)
  C1 C2 C3 Cl4 Cl5 H6 H7
C1 1.2019 2.6436 3.7638 3.7638 1.0619 3.2156
C2 1.2019 1.4425 2.7475 2.7475 2.2637 2.1219
C3 2.6436 1.4425 1.8795 1.8795 3.7055 1.0815
Cl4 3.7638 2.7475 1.8795 3.0555 4.7305 2.4152
Cl5 3.7638 2.7475 1.8795 3.0555 4.7305 2.4152
H6 1.0619 2.2637 3.7055 4.7305 4.7305 4.2371
H7 3.2156 2.1219 1.0815 2.4152 2.4152 4.2371
Maximum atom distance is 4.7305Å 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 177.288 C2 C3 Cl4 110.916
C2 C3 Cl5 110.916 Cl4 C3 Cl5 108.755
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C2 C1 H6 178.661 C2 C3 H7 113.660
Cl4 C3 H7 106.156 Cl5 C3 H7 106.156

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