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 CF3OF (Trifluoromethylhypofluorite) 1A' CS

1910171554
InChI=1S/CF4O/c2-1(3,4)6-5 INChIKey=SMBZJSVIKJMSFP-UHFFFAOYSA-N

B3LYP/CEP-31G


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.3370 0.2040 0.0000   0.3939 -0.0063 0.0000
O2 -1.1060 0.3498 0.0000   -0.7509 0.8842 0.0000
F3 -1.6424 -1.0328 0.0000   -1.9401 -0.0018 0.0000
F4 0.8003 1.5096 0.0000   1.4803 0.8533 0.0000
F5 0.8003 -0.4619 1.1267   0.4324 -0.8166 1.1267
F6 0.8003 -0.4619 -1.1267   0.4324 -0.8166 -1.1267
Atom - Atom Distances (Å)
  C1 O2 F3 F4 F5 F6
C1 1.4503 2.3340 1.3854 1.3884 1.3884
O2 1.4503 1.4829 2.2314 2.3584 2.3584
F3 2.3340 1.4829 3.5257 2.7500 2.7500
F4 1.3854 2.2314 3.5257 2.2707 2.2707
F5 1.3884 2.3584 2.7500 2.2707 2.2534
F6 1.3884 2.3584 2.7500 2.2707 2.2534
Maximum atom distance is 3.5257Å between atoms F3 and F4.
picture of Trifluoromethylhypofluorite
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 O2 F3 105.439 O2 C1 F4 103.771
O2 C1 F5 112.348 O2 C1 F6 112.348
F4 C1 F5 109.902 F4 C1 F6 109.902
F5 C1 F6 108.490

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