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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

MP4=FULL/cc-pVTZ


Point group is D∞h
Atom Internal
x (Å) y (Å) z (Å)
C1 0.0000 0.0000 0.6831
C2 0.0000 0.0000 -0.6831
C3 0.0000 0.0000 1.8994
C4 0.0000 0.0000 -1.8994
H5 0.0000 0.0000 2.9589
H6 0.0000 0.0000 -2.9589
Atom - Atom Distances (Å)
  C1 C2 C3 C4 H5 H6
C1 1.3661 1.2163 2.5825 2.2758 3.6420
C2 1.3661 2.5825 1.2163 3.6420 2.2758
C3 1.2163 2.5825 3.7988 1.0595 4.8583
C4 2.5825 1.2163 3.7988 4.8583 1.0595
H5 2.2758 3.6420 1.0595 4.8583 5.9178
H6 3.6420 2.2758 4.8583 1.0595 5.9178
Maximum atom distance is 5.9178Å 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.