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Geometry for CF3Br (Bromotrifluoromethane) 1A1 C3V

1910171554
InChI=1S/CBrF3/c2-1(3,4)5 INChIKey=RJCQBQGAPKAMLL-UHFFFAOYSA-N

B3LYP/aug-cc-pVTZ


Point group is C3v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.0000 -0.8210   -0.8210 0.0000 0.0000
Br2 0.0000 0.0000 1.1286   1.1286 0.0000 0.0000
F3 0.0000 1.2481 -1.2806   -1.2806 1.2481 0.0000
F4 1.0809 -0.6241 -1.2806   -1.2806 -0.6241 1.0809
F5 -1.0809 -0.6241 -1.2806   -1.2806 -0.6241 -1.0809
Atom - Atom Distances (Å)
  C1 Br2 F3 F4 F5
C1 1.9496 1.3301 1.3301 1.3301
Br2 1.9496 2.7133 2.7133 2.7133
F3 1.3301 2.7133 2.1618 2.1618
F4 1.3301 2.7133 2.1618 2.1618
F5 1.3301 2.7133 2.1618 2.1618
Maximum atom distance is 2.7133Å between atoms Br2 and F4.
picture of Bromotrifluoromethane
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
Br2 C1 F3 110.216 Br2 C1 F4 110.216
Br2 C1 F5 110.216 F3 C1 F4 108.716
F3 C1 F5 108.716 F4 C1 F5 108.716

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