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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

B3PW91/cc-pVDZ


Point group is D∞h
Atom Internal
x (Å) y (Å) z (Å)
C1 0.0000 0.0000 0.6852
C2 0.0000 0.0000 -0.6852
C3 0.0000 0.0000 1.9029
C4 0.0000 0.0000 -1.9029
H5 0.0000 0.0000 2.9757
H6 0.0000 0.0000 -2.9757
Atom - Atom Distances (Å)
  C1 C2 C3 C4 H5 H6
C1 1.3704 1.2178 2.5881 2.2905 3.6609
C2 1.3704 2.5881 1.2178 3.6609 2.2905
C3 1.2178 2.5881 3.8059 1.0728 4.8787
C4 2.5881 1.2178 3.8059 4.8787 1.0728
H5 2.2905 3.6609 1.0728 4.8787 5.9515
H6 3.6609 2.2905 4.8787 1.0728 5.9515
Maximum atom distance is 5.9515Å 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.