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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

MP2/CEP-31G


Point group is D∞h
Atom Internal
x (Å) y (Å) z (Å)
C1 0.0000 0.0000 0.7128
C2 0.0000 0.0000 -0.7128
C3 0.0000 0.0000 1.9933
C4 0.0000 0.0000 -1.9933
H5 0.0000 0.0000 3.0689
H6 0.0000 0.0000 -3.0689
Atom - Atom Distances (Å)
  C1 C2 C3 C4 H5 H6
C1 1.4255 1.2806 2.7061 2.3561 3.7816
C2 1.4255 2.7061 1.2806 3.7816 2.3561
C3 1.2806 2.7061 3.9866 1.0756 5.0622
C4 2.7061 1.2806 3.9866 5.0622 1.0756
H5 2.3561 3.7816 1.0756 5.0622 6.1377
H6 3.7816 2.3561 5.0622 1.0756 6.1377
Maximum atom distance is 6.1377Å 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.