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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

PBEPBE/cc-pVDZ


Point group is D∞h
Atom Internal
x (Å) y (Å) z (Å)
C1 0.0000 0.0000 0.6840
C2 0.0000 0.0000 -0.6840
C3 0.0000 0.0000 1.9141
C4 0.0000 0.0000 -1.9141
H5 0.0000 0.0000 2.9933
H6 0.0000 0.0000 -2.9933
Atom - Atom Distances (Å)
  C1 C2 C3 C4 H5 H6
C1 1.3680 1.2301 2.5981 2.3093 3.6773
C2 1.3680 2.5981 1.2301 3.6773 2.3093
C3 1.2301 2.5981 3.8281 1.0793 4.9074
C4 2.5981 1.2301 3.8281 4.9074 1.0793
H5 2.3093 3.6773 1.0793 4.9074 5.9867
H6 3.6773 2.3093 4.9074 1.0793 5.9867
Maximum atom distance is 5.9867Å 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.