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Geometry for C4H2 (Diacetylene) 1Σg D*H

1910171554
InChI=1S/C4H2/c1-3-4-2/h1-2H INChIKey=LLCSWKVOHICRDD-UHFFFAOYSA-N

HF/Def2TZVPP


Point group is D∞h
Atom Internal
x (Å) y (Å) z (Å)
C1 0.0000 0.0000 0.6914
C2 0.0000 0.0000 -0.6914
C3 0.0000 0.0000 1.8727
C4 0.0000 0.0000 -1.8727
H5 0.0000 0.0000 2.9264
H6 0.0000 0.0000 -2.9264
Atom - Atom Distances (Å)
  C1 C2 C3 C4 H5 H6
C1 1.3829 1.1812 2.5641 2.2350 3.6179
C2 1.3829 2.5641 1.1812 3.6179 2.2350
C3 1.1812 2.5641 3.7454 1.0537 4.7991
C4 2.5641 1.1812 3.7454 4.7991 1.0537
H5 2.2350 3.6179 1.0537 4.7991 5.8529
H6 3.6179 2.2350 4.7991 1.0537 5.8529
Maximum atom distance is 5.8529Å between atoms H5 and H6.
picture of Diacetylene
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 C4 180.000 C2 C1 C3 180.000
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C3 H5 180.000 C2 C4 H6 180.000

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