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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

B3PW91/6-31G(2df,p)


Point group is D∞h
Atom Internal
x (Å) y (Å) z (Å)
C1 0.0000 0.0000 0.6810
C2 0.0000 0.0000 -0.6810
C3 0.0000 0.0000 1.8887
C4 0.0000 0.0000 -1.8887
H5 0.0000 0.0000 2.9522
H6 0.0000 0.0000 -2.9522
Atom - Atom Distances (Å)
  C1 C2 C3 C4 H5 H6
C1 1.3620 1.2077 2.5697 2.2712 3.6333
C2 1.3620 2.5697 1.2077 3.6333 2.2712
C3 1.2077 2.5697 3.7774 1.0635 4.8410
C4 2.5697 1.2077 3.7774 4.8410 1.0635
H5 2.2712 3.6333 1.0635 4.8410 5.9045
H6 3.6333 2.2712 4.8410 1.0635 5.9045
Maximum atom distance is 5.9045Å 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.