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=

MP2=FULL/STO-3G


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -1.7178 2.0186 0.0000   -1.0149 -1.3859 2.0186
C2 -0.7647 1.2519 0.0000   -0.4518 -0.6169 1.2519
C3 0.4020 0.3143 0.0000   0.2375 0.3244 0.3143
Cl4 0.4020 -0.7376 1.5165   1.4610 -0.5716 -0.7376
Cl5 0.4020 -0.7376 -1.5165   -0.9860 1.2203 -0.7376
H6 -2.5580 2.7016 0.0000   -1.5113 -2.0638 2.7016
H7 1.3712 0.8677 0.0000   0.8101 1.1063 0.8677
Atom - Atom Distances (Å)
  C1 C2 C3 Cl4 Cl5 H6 H7
C1 1.2232 2.7200 3.7934 3.7934 1.0828 3.2964
C2 1.2232 1.4968 2.7602 2.7602 2.3060 2.1701
C3 2.7200 1.4968 1.8456 1.8456 3.8028 1.1160
Cl4 3.7934 2.7602 1.8456 3.0329 4.7843 2.4116
Cl5 3.7934 2.7602 1.8456 3.0329 4.7843 2.4116
H6 1.0828 2.3060 3.8028 4.7843 4.7843 4.3361
H7 3.2964 2.1701 1.1160 2.4116 2.4116 4.3361
Maximum atom distance is 4.7843Å 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 179.974 C2 C3 Cl4 110.918
C2 C3 Cl5 110.918 Cl4 C3 Cl5 110.507
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C2 C1 H6 179.705 C2 C3 H7 111.487
Cl4 C3 H7 106.416 Cl5 C3 H7 106.416

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