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Geometry for CH2ClCCCl (1,3-dichloropropyne) 1A' CS

1910171554
InChI=1S/C3H2Cl2/c4-2-1-3-5/h2H2 INChIKey=

PBEPBEultrafine/aug-cc-pVDZ


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 1.1838 0.2194 0.0000   -1.1912 -0.1747 0.0000
C2 0.0000 0.5337 0.0000   -0.0201 -0.5333 0.0000
C3 -1.3985 0.9061 0.0000   1.3634 -0.9581 0.0000
Cl4 2.7782 -0.2032 0.0000   -2.7685 0.3077 0.0000
Cl5 -2.5064 -0.5571 0.0000   2.5256 0.4623 0.0000
H6 -1.6655 1.4854 0.9013   1.6085 -1.5470 0.9013
H7 -1.6655 1.4854 -0.9013   1.6085 -1.5470 -0.9013
Atom - Atom Distances (Å)
  C1 C2 C3 Cl4 Cl5 H6 H7
C1 1.2248 2.6721 1.6494 3.7711 3.2456 3.2456
C2 1.2248 1.4472 2.8742 2.7335 2.1195 2.1195
C3 2.6721 1.4472 4.3215 1.8353 1.1042 1.1042
Cl4 1.6494 2.8742 4.3215 5.2964 4.8384 4.8384
Cl5 3.7711 2.7335 1.8353 5.2964 2.3856 2.3856
H6 3.2456 2.1195 1.1042 4.8384 2.3856 1.8026
H7 3.2456 2.1195 1.1042 4.8384 2.3856 1.8026
Maximum atom distance is 5.2964Å between atoms Cl4 and Cl5.
picture of 1,3-dichloropropyne
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 C3 179.956 C2 C1 Cl4 179.977
C2 C3 Cl5 112.222
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C2 C3 H6 111.637 C2 C3 H7 111.637
Cl5 C3 H6 105.799 Cl5 C3 H7 105.799
H6 C3 H7 109.419

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