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

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

HF/6-31G


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -1.6369 2.0171 0.0000   -0.9520 -1.3316 2.0171
C2 -0.7294 1.2445 0.0000   -0.4242 -0.5934 1.2445
C3 0.3828 0.3336 0.0000   0.2226 0.3114 0.3336
Cl4 0.3828 -0.7381 1.5098   1.4508 -0.5667 -0.7381
Cl5 0.3828 -0.7381 -1.5098   -1.0055 1.1895 -0.7381
H6 -2.4452 2.6931 0.0000   -1.4221 -1.9891 2.6931
H7 1.3310 0.8317 0.0000   0.7741 1.0827 0.8317
Atom - Atom Distances (Å)
  C1 C2 C3 Cl4 Cl5 H6 H7
C1 1.1918 2.6293 3.7350 3.7350 1.0537 3.1959
C2 1.1918 1.4376 2.7290 2.7290 2.2454 2.1014
C3 2.6293 1.4376 1.8515 1.8515 3.6830 1.0710
Cl4 3.7350 2.7290 1.8515 3.0196 4.6958 2.3755
Cl5 3.7350 2.7290 1.8515 3.0196 4.6958 2.3755
H6 1.0537 2.2454 3.6830 4.6958 4.6958 4.2100
H7 3.1959 2.1014 1.0710 2.3755 2.3755 4.2100
Maximum atom distance is 4.6958Å 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 178.909 C2 C3 Cl4 111.517
C2 C3 Cl5 111.517 Cl4 C3 Cl5 109.259
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C2 C1 H6 179.499 C2 C3 H7 112.972
Cl4 C3 H7 105.615 Cl5 C3 H7 105.615

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