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 ClO2F (Chloryl fluoride) 1A' CS

1910171554
InChI=1S/ClFO2/c2-1(3)4 INChIKey=YVRLYFHVJLYEHM-UHFFFAOYSA-N

TPSSh/3-21G*


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
Cl1 0.3395 0.1462 0.0000   -0.2629 -0.2148 0.1462
F2 -1.2449 0.8736 0.0000   0.9641 0.7876 0.8736
O3 0.3395 -0.6467 1.2575   0.5326 -1.1887 -0.6467
O4 0.3395 -0.6467 -1.2575   -1.0585 0.7591 -0.6467
Atom - Atom Distances (Å)
  Cl1 F2 O3 O4
Cl1 1.7434 1.4866 1.4866
F2 1.7434 2.5304 2.5304
O3 1.4866 2.5304 2.5150
O4 1.4866 2.5304 2.5150
Maximum atom distance is 2.5304Å between atoms F2 and O3.
picture of Chloryl fluoride
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
F2 Cl1 O3 102.858 F2 Cl1 O4 102.858
O3 Cl1 O4 115.538

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