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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/TZVP


Point group is D∞h
Atom Internal
x (Å) y (Å) z (Å)
C1 0.0000 0.0000 0.6875
C2 0.0000 0.0000 -0.6875
C3 0.0000 0.0000 1.9085
C4 0.0000 0.0000 -1.9085
H5 0.0000 0.0000 2.9727
H6 0.0000 0.0000 -2.9727
Atom - Atom Distances (Å)
  C1 C2 C3 C4 H5 H6
C1 1.3749 1.2211 2.5960 2.2852 3.6601
C2 1.3749 2.5960 1.2211 3.6601 2.2852
C3 1.2211 2.5960 3.8170 1.0641 4.8812
C4 2.5960 1.2211 3.8170 4.8812 1.0641
H5 2.2852 3.6601 1.0641 4.8812 5.9453
H6 3.6601 2.2852 4.8812 1.0641 5.9453
Maximum atom distance is 5.9453Å 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.