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=

PBE1PBE/6-311G*


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -1.6238 2.0084 0.0000   -0.9429 -1.3220 2.0084
C2 -0.7322 1.2055 0.0000   -0.4252 -0.5961 1.2055
C3 0.3810 0.2932 0.0000   0.2212 0.3102 0.2932
Cl4 0.3810 -0.7227 1.4739   1.4212 -0.5457 -0.7227
Cl5 0.3810 -0.7227 -1.4739   -0.9787 1.1661 -0.7227
H6 -2.4331 2.7018 0.0000   -1.4129 -1.9809 2.7018
H7 1.3288 0.8269 0.0000   0.7716 1.0818 0.8269
Atom - Atom Distances (Å)
  C1 C2 C3 Cl4 Cl5 H6 H7
C1 1.1999 2.6384 3.6946 3.6946 1.0657 3.1802
C2 1.1999 1.4393 2.6701 2.6701 2.2654 2.0954
C3 2.6384 1.4393 1.7901 1.7901 3.7042 1.0877
Cl4 3.6946 2.6701 1.7901 2.9478 4.6710 2.3392
Cl5 3.6946 2.6701 1.7901 2.9478 4.6710 2.3392
H6 1.0657 2.2654 3.7042 4.6710 4.6710 4.2033
H7 3.1802 2.0954 1.0877 2.3392 2.3392 4.2033
Maximum atom distance is 4.6710Å 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 177.335 C2 C3 Cl4 111.082
C2 C3 Cl5 111.082 Cl4 C3 Cl5 110.850
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C2 C1 H6 178.591 C2 C3 H7 111.280
Cl4 C3 H7 106.167 Cl5 C3 H7 106.167

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