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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

CCSD(T)=FULL/aug-cc-pVTZ


Point group is D∞h
Atom Internal
x (Å) y (Å) z (Å)
C1 0.0000 0.0000 0.6854
C2 0.0000 0.0000 -0.6854
C3 0.0000 0.0000 1.8961
C4 0.0000 0.0000 -1.8961
H5 0.0000 0.0000 2.9569
H6 0.0000 0.0000 -2.9569
Atom - Atom Distances (Å)
  C1 C2 C3 C4 H5 H6
C1 1.3707 1.2108 2.5815 2.2715 3.6422
C2 1.3707 2.5815 1.2108 3.6422 2.2715
C3 1.2108 2.5815 3.7922 1.0608 4.8530
C4 2.5815 1.2108 3.7922 4.8530 1.0608
H5 2.2715 3.6422 1.0608 4.8530 5.9137
H6 3.6422 2.2715 4.8530 1.0608 5.9137
Maximum atom distance is 5.9137Å 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.