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 C3O2 (Carbon suboxide) 1Σg D*H

1910171554
InChI=1S/C3O2/c4-2-1-3-5 INChIKey=GNEVIACKFGQMHB-UHFFFAOYSA-N

mPW1PW91/6-311G**


Point group is D∞h
Atom Internal
x (Å) y (Å) z (Å)
C1 0.0000 0.0000 0.0000
C2 0.0000 0.0000 1.2712
C3 0.0000 0.0000 -1.2712
O4 0.0000 0.0000 2.4274
O5 0.0000 0.0000 -2.4274
Atom - Atom Distances (Å)
  C1 C2 C3 O4 O5
C1 1.2712 1.2712 2.4274 2.4274
C2 1.2712 2.5425 1.1562 3.6987
C3 1.2712 2.5425 3.6987 1.1562
O4 2.4274 1.1562 3.6987 4.8549
O5 2.4274 3.6987 1.1562 4.8549
Maximum atom distance is 4.8549Å between atoms O4 and O5.
picture of Carbon suboxide
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 O4 180.000 C1 C3 O5 180.000
C2 C1 C3 180.000

For information on specific bond angles or dihedrals see the geometry comparison page in section Comparisons > Geometry > Bonds, angles.