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

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

B2PLYP=FULLultrafine/6-31G


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -1.6538 2.0477 0.0000   -0.9608 -1.3460 2.0477
C2 -0.7272 1.2556 0.0000   -0.4225 -0.5918 1.2556
C3 0.3851 0.3461 0.0000   0.2237 0.3134 0.3461
Cl4 0.3851 -0.7486 1.5357   1.4736 -0.5789 -0.7486
Cl5 0.3851 -0.7486 -1.5357   -1.0262 1.2057 -0.7486
H6 -2.4738 2.7277 0.0000   -1.4373 -2.0135 2.7277
H7 1.3572 0.8279 0.0000   0.7885 1.1046 0.8279
Atom - Atom Distances (Å)
  C1 C2 C3 Cl4 Cl5 H6 H7
C1 1.2190 2.6556 3.7861 3.7861 1.0654 3.2486
C2 1.2190 1.4368 2.7591 2.7591 2.2843 2.1278
C3 2.6556 1.4368 1.8859 1.8859 3.7209 1.0849
Cl4 3.7861 2.7591 1.8859 3.0714 4.7557 2.4059
Cl5 3.7861 2.7591 1.8859 3.0714 4.7557 2.4059
H6 1.0654 2.2843 3.7209 4.7557 4.7557 4.2762
H7 3.2486 2.1278 1.0849 2.4059 2.4059 4.2762
Maximum atom distance is 4.7557Å 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 178.753 C2 C3 Cl4 111.558
C2 C3 Cl5 111.558 Cl4 C3 Cl5 109.037
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C2 C1 H6 179.146 C2 C3 H7 114.362
Cl4 C3 H7 104.936 Cl5 C3 H7 104.936

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