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

B97D3/6-311G**


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.3334 0.1900 0.0000   0.3835 -0.0133 0.0000
O2 -1.0579 0.3526 0.0000   -0.7152 0.8555 0.0000
F3 -1.6026 -0.9900 0.0000   -1.8837 -0.0012 0.0000
F4 0.7736 1.4540 0.0000   1.4218 0.8314 0.0000
F5 0.7736 -0.4520 1.0852   0.4210 -0.7909 1.0852
F6 0.7736 -0.4520 -1.0852   0.4210 -0.7909 -1.0852
Atom - Atom Distances (Å)
  C1 O2 F3 F4 F5 F6
C1 1.4007 2.2672 1.3385 1.3355 1.3355
O2 1.4007 1.4489 2.1371 2.2758 2.2758
F3 2.2672 1.4489 3.4087 2.6671 2.6671
F4 1.3385 2.1371 3.4087 2.1933 2.1933
F5 1.3355 2.2758 2.6671 2.1933 2.1703
F6 1.3355 2.2758 2.6671 2.1933 2.1703
Maximum atom distance is 3.4087Å 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 106.173 O2 C1 F4 104.093
O2 C1 F5 113.154 O2 C1 F6 113.154
F4 C1 F5 109.147 F4 C1 F6 109.147
F5 C1 F6 108.003

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