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Geometry for CHBrF2 (Methane, bromodifluoro-) 1A' CS

1910171554
InChI=1S/CHBrF2/c2-1(3)4/h1H INChIKey=GRCDJFHYVYUNHM-UHFFFAOYSA-N

B3LYPultrafine/TZVP


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -0.4255 -0.9269 0.0000   0.0195 -0.4251 -0.9269
H2 -1.5107 -0.9913 0.0000   0.0694 -1.5092 -0.9913
Br3 0.0767 0.9736 0.0000   -0.0035 0.0766 0.9736
F4 0.0767 -1.5291 1.0898   1.0851 0.1266 -1.5291
F5 0.0767 -1.5291 -1.0898   -1.0922 0.0266 -1.5291
Atom - Atom Distances (Å)
  C1 H2 Br3 F4 F5
C1 1.0871 1.9658 1.3426 1.3426
H2 1.0871 2.5260 1.9992 1.9992
Br3 1.9658 2.5260 2.7297 2.7297
F4 1.3426 1.9992 2.7297 2.1796
F5 1.3426 1.9992 2.7297 2.1796
Maximum atom distance is 2.7297Å between atoms Br3 and F4.
picture of Methane, bromodifluoro-
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
Br3 C1 F4 109.761 Br3 C1 F5 109.761
F4 C1 F5 108.530
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
H2 C1 Br3 108.196 H2 C1 F4 110.293
H2 C1 F5 110.293

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