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 ClOF3 (Chlorine trifluoride oxide) 1A' CS

1910171554
InChI=1S/ClF3O/c2-1(3,4)5 INChIKey=QPKQQPNQDSQNHS-UHFFFAOYSA-N

CCSD(T)/TZVP


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
Cl1 0.2987 0.0503 0.0000   0.0333 0.0377 0.2987
O2 0.2496 -1.4036 0.0000   -0.9294 -1.0519 0.2496
F3 -1.2851 0.6542 0.0000   0.4331 0.4902 -1.2851
F4 0.2496 0.2492 1.7640   1.4870 -0.9813 0.2496
F5 0.2496 0.2492 -1.7640   -1.1569 1.3548 0.2496
Atom - Atom Distances (Å)
  Cl1 O2 F3 F4 F5
Cl1 1.4548 1.6949 1.7759 1.7759
O2 1.4548 2.5670 2.4174 2.4174
F3 1.6949 2.5670 2.3729 2.3729
F4 1.7759 2.4174 2.3729 3.5281
F5 1.7759 2.4174 2.3729 3.5281
Maximum atom distance is 3.5281Å between atoms F4 and F5.
picture of Chlorine trifluoride oxide
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
O2 Cl1 F3 108.937 O2 Cl1 F4 96.373
O2 Cl1 F5 96.373 F3 Cl1 F4 86.231
F3 Cl1 F5 86.231 F4 Cl1 F5 166.751

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