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Geometry for CF3Br (Bromotrifluoromethane) 1A1 C3V

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

M06-2X/daug-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 -0.8102   -0.8102 0.0000 -0.0000
Br2 0.0000 0.0000 1.1177   1.1177 0.0000 0.0000
F3 0.0000 1.2395 -1.2689   -1.2689 -1.2395 -0.0000
F4 1.0734 -0.6197 -1.2689   -1.2689 0.6197 -1.0734
F5 -1.0734 -0.6197 -1.2689   -1.2689 0.6197 1.0734
Atom - Atom Distances (Å)
  C1 Br2 F3 F4 F5
C1 1.9279 1.3216 1.3216 1.3216
Br2 1.9279 2.6893 2.6893 2.6893
F3 1.3216 2.6893 2.1468 2.1468
F4 1.3216 2.6893 2.1468 2.1468
F5 1.3216 2.6893 2.1468 2.1468
Maximum atom distance is 2.6893Å 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 110.307 Br2 C1 F4 110.307
Br2 C1 F5 110.307 F3 C1 F4 108.623
F3 C1 F5 108.623 F4 C1 F5 108.623

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