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

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

B3PW91/6-31G(2df,p)


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -1.6453 1.9904 0.0000   -0.9513 -1.3424 1.9904
C2 -0.7324 1.2093 0.0000   -0.4235 -0.5975 1.2093
C3 0.3847 0.2995 0.0000   0.2224 0.3138 0.2995
Cl4 0.3847 -0.7205 1.4746   1.4255 -0.5388 -0.7205
Cl5 0.3847 -0.7205 -1.4746   -0.9807 1.1665 -0.7205
H6 -2.4588 2.6766 0.0000   -1.4217 -2.0061 2.6766
H7 1.3387 0.8251 0.0000   0.7741 1.0923 0.8251
Atom - Atom Distances (Å)
  C1 C2 C3 Cl4 Cl5 H6 H7
C1 1.2015 2.6419 3.6938 3.6938 1.0642 3.2035
C2 1.2015 1.4406 2.6732 2.6732 2.2657 2.1064
C3 2.6419 1.4406 1.7930 1.7930 3.7061 1.0893
Cl4 3.6938 2.6732 1.7930 2.9492 4.6690 2.3396
Cl5 3.6938 2.6732 1.7930 2.9492 4.6690 2.3396
H6 1.0642 2.2657 3.7061 4.6690 4.6690 4.2248
H7 3.2035 2.1064 1.0893 2.3396 2.3396 4.2248
Maximum atom distance is 4.6690Å 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 178.611 C2 C3 Cl4 111.054
C2 C3 Cl5 111.054 Cl4 C3 Cl5 110.655
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C2 C1 H6 179.601 C2 C3 H7 111.990
Cl4 C3 H7 105.932 Cl5 C3 H7 105.932

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