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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

HSEh1PBE/cc-pVTZ


Point group is D∞h
Atom Internal
x (Å) y (Å) z (Å)
C1 0.0000 0.0000 0.6815
C2 0.0000 0.0000 -0.6815
C3 0.0000 0.0000 1.8854
C4 0.0000 0.0000 -1.8854
H5 0.0000 0.0000 2.9485
H6 0.0000 0.0000 -2.9485
Atom - Atom Distances (Å)
  C1 C2 C3 C4 H5 H6
C1 1.3629 1.2039 2.5668 2.2670 3.6300
C2 1.3629 2.5668 1.2039 3.6300 2.2670
C3 1.2039 2.5668 3.7707 1.0631 4.8339
C4 2.5668 1.2039 3.7707 4.8339 1.0631
H5 2.2670 3.6300 1.0631 4.8339 5.8970
H6 3.6300 2.2670 4.8339 1.0631 5.8970
Maximum atom distance is 5.8970Å 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.