return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry

Geometry for C4H2 (Diacetylene) 1Σg D*H

1910171554
InChI=1S/C4H2/c1-3-4-2/h1-2H INChIKey=LLCSWKVOHICRDD-UHFFFAOYSA-N

B97D3/aug-cc-pVTZ


Point group is D∞h
Atom Internal
x (Å) y (Å) z (Å)
C1 0.0000 0.0000 0.6803
C2 0.0000 0.0000 -0.6803
C3 0.0000 0.0000 1.8946
C4 0.0000 0.0000 -1.8946
H5 0.0000 0.0000 2.9600
H6 0.0000 0.0000 -2.9600
Atom - Atom Distances (Å)
  C1 C2 C3 C4 H5 H6
C1 1.3605 1.2143 2.5749 2.2797 3.6402
C2 1.3605 2.5749 1.2143 3.6402 2.2797
C3 1.2143 2.5749 3.7892 1.0654 4.8546
C4 2.5749 1.2143 3.7892 4.8546 1.0654
H5 2.2797 3.6402 1.0654 4.8546 5.9200
H6 3.6402 2.2797 4.8546 1.0654 5.9200
Maximum atom distance is 5.9200Å 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.