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Geometry for HCCCN (Cyanoacetylene) 1Σ C*V

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

MP2/6-31G(2df,p)


Point group is C∞v
Atom Internal
x (Å) y (Å) z (Å)
N1 0.0000 0.0000 1.9096
C2 0.0000 0.0000 0.7404
C3 0.0000 0.0000 -0.6343
C4 0.0000 0.0000 -1.8487
H5 0.0000 0.0000 -2.9110
Atom - Atom Distances (Å)
  N1 C2 C3 C4 H5
N1 1.1693 2.5440 3.7584 4.8206
C2 1.1693 1.3747 2.5891 3.6514
C3 2.5440 1.3747 1.2144 2.2767
C4 3.7584 2.5891 1.2144 1.0623
H5 4.8206 3.6514 2.2767 1.0623
Maximum atom distance is 4.8206Å 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.