return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry

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

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

B2PLYP/6-31G*


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -1.6391 2.0209 0.0000   -0.9527 -1.3338 2.0209
C2 -0.7339 1.2164 0.0000   -0.4266 -0.5972 1.2164
C3 0.3839 0.2985 0.0000   0.2232 0.3124 0.2985
Cl4 0.3839 -0.7278 1.4812   1.4284 -0.5486 -0.7278
Cl5 0.3839 -0.7278 -1.4812   -0.9821 1.1734 -0.7278
H6 -2.4551 2.7064 0.0000   -1.4271 -1.9978 2.7064
H7 1.3362 0.8233 0.0000   0.7767 1.0873 0.8233
Atom - Atom Distances (Å)
  C1 C2 C3 Cl4 Cl5 H6 H7
C1 1.2110 2.6569 3.7205 3.7205 1.0657 3.2073
C2 1.2110 1.4464 2.6877 2.6877 2.2765 2.1072
C3 2.6569 1.4464 1.8020 1.8020 3.7226 1.0873
Cl4 3.7205 2.6877 1.8020 2.9624 4.6955 2.3466
Cl5 3.7205 2.6877 1.8020 2.9624 4.6955 2.3466
H6 1.0657 2.2765 3.7226 4.6955 4.6955 4.2332
H7 3.2073 2.1072 1.0873 2.3466 2.3466 4.2332
Maximum atom distance is 4.6955Å 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 177.760 C2 C3 Cl4 111.187
C2 C3 Cl5 111.187 Cl4 C3 Cl5 110.567
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C2 C1 H6 178.400 C2 C3 H7 111.752
Cl4 C3 H7 105.954 Cl5 C3 H7 105.954

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