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

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

PBE1PBE/6-311+G(3df,2p)


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -1.6406 1.9834 0.0000   -0.9310 -1.3509 1.9834
C2 -0.7314 1.2043 0.0000   -0.4150 -0.6022 1.2043
C3 0.3839 0.2932 0.0000   0.2178 0.3161 0.2932
Cl4 0.3839 -0.7171 1.4642   1.4234 -0.5147 -0.7171
Cl5 0.3839 -0.7171 -1.4642   -0.9878 1.1469 -0.7171
H6 -2.4542 2.6697 0.0000   -1.3926 -2.0208 2.6697
H7 1.3310 0.8270 0.0000   0.7553 1.0960 0.8270
Atom - Atom Distances (Å)
  C1 C2 C3 Cl4 Cl5 H6 H7
C1 1.1974 2.6374 3.6790 3.6790 1.0644 3.1887
C2 1.1974 1.4401 2.6607 2.6607 2.2618 2.0966
C3 2.6374 1.4401 1.7789 1.7789 3.7017 1.0872
Cl4 3.6790 2.6607 1.7789 2.9283 4.6550 2.3292
Cl5 3.6790 2.6607 1.7789 2.9283 4.6550 2.3292
H6 1.0644 2.2618 3.7017 4.6550 4.6550 4.2099
H7 3.1887 2.0966 1.0872 2.3292 2.3292 4.2099
Maximum atom distance is 4.6550Å 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 178.654 C2 C3 Cl4 111.057
C2 C3 Cl5 111.057 Cl4 C3 Cl5 110.788
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C2 C1 H6 179.557 C2 C3 H7 111.346
Cl4 C3 H7 106.192 Cl5 C3 H7 106.192

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