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

mPW1PW91/aug-cc-pVDZ


Point group is D∞h
Atom Internal
x (Å) y (Å) z (Å)
C1 0.0000 0.0000 0.6475
C2 0.0000 0.0000 -0.6475
C3 0.0000 0.0000 1.9653
C4 0.0000 0.0000 -1.9653
Atom - Atom Distances (Å)
  C1 C2 C3 C4
C1 1.2949 1.3178 2.6127
C2 1.2949 2.6127 1.3178
C3 1.3178 2.6127 3.9305
C4 2.6127 1.3178 3.9305
Maximum atom distance is 3.9305Å 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.