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 HCCCN (Cyanoacetylene) 1Σ C*V

1910171554
InChI=1S/C3HN/c1-2-3-4/h1H INChIKey=LNDJVIYUJOJFSO-UHFFFAOYSA-N

HF/CEP-31G*


Point group is C∞v
Atom Internal
x (Å) y (Å) z (Å)
N1 0.0000 0.0000 1.9189
C2 0.0000 0.0000 0.7666
C3 0.0000 0.0000 -0.6481
C4 0.0000 0.0000 -1.8688
H5 0.0000 0.0000 -2.9308
Atom - Atom Distances (Å)
  N1 C2 C3 C4 H5
N1 1.1522 2.5670 3.7877 4.8496
C2 1.1522 1.4147 2.6354 3.6974
C3 2.5670 1.4147 1.2207 2.2827
C4 3.7877 2.6354 1.2207 1.0620
H5 4.8496 3.6974 2.2827 1.0620
Maximum atom distance is 4.8496Å between atoms N1 and H5.
picture of Cyanoacetylene
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
N1 C2 C3 180.000 C2 C3 C4 180.000
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C3 C4 H5 180.000

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