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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

CCD/cc-pVTZ


Point group is D∞h
Atom Internal
x (Å) y (Å) z (Å)
C1 0.0000 0.0000 0.6910
C2 0.0000 0.0000 -0.6910
C3 0.0000 0.0000 1.8958
C4 0.0000 0.0000 -1.8958
H5 0.0000 0.0000 2.9577
H6 0.0000 0.0000 -2.9577
Atom - Atom Distances (Å)
  C1 C2 C3 C4 H5 H6
C1 1.3821 1.2048 2.5869 2.2667 3.6487
C2 1.3821 2.5869 1.2048 3.6487 2.2667
C3 1.2048 2.5869 3.7916 1.0619 4.8535
C4 2.5869 1.2048 3.7916 4.8535 1.0619
H5 2.2667 3.6487 1.0619 4.8535 5.9154
H6 3.6487 2.2667 4.8535 1.0619 5.9154
Maximum atom distance is 5.9154Å 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.