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 HCCCl (Chloroacetylene) 1Σ C*V

1910171554
InChI=1S/C2HCl/c1-2-3/h1H INChIKey=DIWKDXFZXXCDLF-UHFFFAOYSA-N

B2PLYP/6-31G


Point group is C∞v
Atom Internal
x (Å) y (Å) z (Å)
C1 0.0000 0.0000 -1.8717
C2 0.0000 0.0000 -0.6564
Cl3 0.0000 0.0000 1.0650
H4 0.0000 0.0000 -2.9358
Atom - Atom Distances (Å)
  C1 C2 Cl3 H4
C1 1.2153 2.9367 1.0640
C2 1.2153 1.7214 2.2793
Cl3 2.9367 1.7214 4.0008
H4 1.0640 2.2793 4.0008
Maximum atom distance is 4.0008Å between atoms Cl3 and H4.
picture of Chloroacetylene
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 Cl3 180.000
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C2 C1 H4 180.000

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