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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

wB97X-D/aug-cc-pVTZ


Point group is D∞h
Atom Internal
x (Å) y (Å) z (Å)
C1 0.0000 0.0000 0.6855
C2 0.0000 0.0000 -0.6855
C3 0.0000 0.0000 1.8851
C4 0.0000 0.0000 -1.8851
H5 0.0000 0.0000 2.9477
H6 0.0000 0.0000 -2.9477
Atom - Atom Distances (Å)
  C1 C2 C3 C4 H5 H6
C1 1.3710 1.1996 2.5706 2.2622 3.6332
C2 1.3710 2.5706 1.1996 3.6332 2.2622
C3 1.1996 2.5706 3.7702 1.0625 4.8328
C4 2.5706 1.1996 3.7702 4.8328 1.0625
H5 2.2622 3.6332 1.0625 4.8328 5.8953
H6 3.6332 2.2622 4.8328 1.0625 5.8953
Maximum atom distance is 5.8953Å 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.