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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

MP2/6-31+G**


Point group is D∞h
Atom Internal
x (Å) y (Å) z (Å)
C1 0.0000 0.0000 0.6873
C2 0.0000 0.0000 -0.6873
C3 0.0000 0.0000 1.9145
C4 0.0000 0.0000 -1.9145
H5 0.0000 0.0000 2.9789
H6 0.0000 0.0000 -2.9789
Atom - Atom Distances (Å)
  C1 C2 C3 C4 H5 H6
C1 1.3747 1.2272 2.6019 2.2916 3.6663
C2 1.3747 2.6019 1.2272 3.6663 2.2916
C3 1.2272 2.6019 3.8291 1.0644 4.8935
C4 2.6019 1.2272 3.8291 4.8935 1.0644
H5 2.2916 3.6663 1.0644 4.8935 5.9579
H6 3.6663 2.2916 4.8935 1.0644 5.9579
Maximum atom distance is 5.9579Å 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.