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 C4 (Carbon tetramer) 3Σg D*H

1910171554
InChI=1S/C4/c1-2-4-3-1 INChIKey=ZJRINDVWMDPKLP-UHFFFAOYSA-N

PBEPBEultrafine_cp/aug-cc-pVTZ


Point group is D∞h
Atom Internal
x (Å) y (Å) z (Å)
C1 0.0000 0.0000 0.6481
C2 0.0000 0.0000 -0.6481
C3 0.0000 0.0000 1.9670
C4 0.0000 0.0000 -1.9670
Atom - Atom Distances (Å)
  C1 C2 C3 C4
C1 1.2962 1.3189 2.6151
C2 1.2962 2.6151 1.3189
C3 1.3189 2.6151 3.9340
C4 2.6151 1.3189 3.9340
Maximum atom distance is 3.9340Å between atoms C3 and C4.
picture of Carbon tetramer
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle

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