return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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Geometry for C4 (Carbon tetramer) 3Σg D*H

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

PBE1PBE/TZVP


Point group is D∞h
Atom Internal
x (Å) y (Å) z (Å)
C1 0.0000 0.0000 0.6428
C2 0.0000 0.0000 -0.6428
C3 0.0000 0.0000 1.9493
C4 0.0000 0.0000 -1.9493
Atom - Atom Distances (Å)
  C1 C2 C3 C4
C1 1.2856 1.3065 2.5921
C2 1.2856 2.5921 1.3065
C3 1.3065 2.5921 3.8986
C4 2.5921 1.3065 3.8986
Maximum atom distance is 3.8986Å between atoms C3 and C4.
picture of Carbon tetramer
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 C4 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.