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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/6-311G*


Point group is D∞h
Atom Internal
x (Å) y (Å) z (Å)
C1 0.0000 0.0000 0.6931
C2 0.0000 0.0000 -0.6931
C3 0.0000 0.0000 1.8780
C4 0.0000 0.0000 -1.8780
H5 0.0000 0.0000 2.9332
H6 0.0000 0.0000 -2.9332
Atom - Atom Distances (Å)
  C1 C2 C3 C4 H5 H6
C1 1.3863 1.1849 2.5711 2.2401 3.6263
C2 1.3863 2.5711 1.1849 3.6263 2.2401
C3 1.1849 2.5711 3.7560 1.0552 4.8112
C4 2.5711 1.1849 3.7560 4.8112 1.0552
H5 2.2401 3.6263 1.0552 4.8112 5.8664
H6 3.6263 2.2401 4.8112 1.0552 5.8664
Maximum atom distance is 5.8664Å 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.