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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

QCISD(T)=FULL/cc-pVTZ


Point group is D∞h
Atom Internal
x (Å) y (Å) z (Å)
C1 0.0000 0.0000 0.6850
C2 0.0000 0.0000 -0.6850
C3 0.0000 0.0000 1.8958
C4 0.0000 0.0000 -1.8958
H5 0.0000 0.0000 2.9552
H6 0.0000 0.0000 -2.9552
Atom - Atom Distances (Å)
  C1 C2 C3 C4 H5 H6
C1 1.3701 1.2108 2.5809 2.2701 3.6402
C2 1.3701 2.5809 1.2108 3.6402 2.2701
C3 1.2108 2.5809 3.7917 1.0593 4.8510
C4 2.5809 1.2108 3.7917 4.8510 1.0593
H5 2.2701 3.6402 1.0593 4.8510 5.9103
H6 3.6402 2.2701 4.8510 1.0593 5.9103
Maximum atom distance is 5.9103Å 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.