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 (Chlorine trifluoride) 1A1 C2V

1910171554
InChI=1S/ClF3/c2-1(3)4 INChIKey=JOHWNGGYGAVMGU-UHFFFAOYSA-N

MP2/6-31+G**


Point group is C2v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
Cl1 0.0000 0.0000 0.3701   0.3701 0.0000 0.0000
F2 0.0000 0.0000 -1.2711   -1.2711 0.0000 0.0000
F3 0.0000 1.7443 0.2860   0.2860 0.0000 1.7443
F4 0.0000 -1.7443 0.2860   0.2860 0.0000 -1.7443
Atom - Atom Distances (Å)
  Cl1 F2 F3 F4
Cl1 1.6411 1.7463 1.7463
F2 1.6411 2.3382 2.3382
F3 1.7463 2.3382 3.4886
F4 1.7463 2.3382 3.4886
Maximum atom distance is 3.4886Å between atoms F3 and F4.
picture of Chlorine trifluoride
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
F2 Cl1 F3 87.241 F2 Cl1 F4 87.241
F3 Cl1 F4 174.482

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