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Geometry for CF3Br (Bromotrifluoromethane) 1A1 C3V

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

HSEh1PBE/6-31+G**


Point group is C3v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.0000 -0.8032   -0.8032 0.0000 0.0000
Br2 0.0000 0.0000 1.1149   1.1149 0.0000 0.0000
F3 0.0000 1.2469 -1.2667   -1.2667 0.7284 1.0121
F4 1.0799 -0.6235 -1.2667   -1.2667 0.5123 -1.1368
F5 -1.0799 -0.6235 -1.2667   -1.2667 -1.2407 0.1248
Atom - Atom Distances (Å)
  C1 Br2 F3 F4 F5
C1 1.9180 1.3303 1.3303 1.3303
Br2 1.9180 2.6882 2.6882 2.6882
F3 1.3303 2.6882 2.1597 2.1597
F4 1.3303 2.6882 2.1597 2.1597
F5 1.3303 2.6882 2.1597 2.1597
Maximum atom distance is 2.6882Å between atoms Br2 and F3.
picture of Bromotrifluoromethane
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
Br2 C1 F3 110.393 Br2 C1 F4 110.393
Br2 C1 F5 110.393 F3 C1 F4 108.534
F3 C1 F5 108.534 F4 C1 F5 108.534

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