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 CHBr2F (dibromofluoromethane) 1A' CS

1910171554
InChI=1S/CHBr2F/c2-1(3)4/h1H INChIKey=LTUTVFXOEGMHMP-UHFFFAOYSA-N

CCSD/6-31G*


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -0.1044 0.7996 0.0000   -0.3506 0.7187 -0.1044
H2 -1.0075 1.4054 0.0000   -0.6162 1.2631 -1.0075
F3 0.9932 1.5943 0.0000   -0.6990 1.4329 0.9932
Br4 -0.1044 -0.2936 1.6082   1.5741 0.4412 -0.1044
Br5 -0.1044 -0.2936 -1.6082   -1.3167 -0.9690 -0.1044
Atom - Atom Distances (Å)
  C1 H2 F3 Br4 Br5
C1 1.0875 1.3551 1.9446 1.9446
H2 1.0875 2.0097 2.5077 2.5077
F3 1.3551 2.0097 2.7121 2.7121
Br4 1.9446 2.5077 2.7121 3.2164
Br5 1.9446 2.5077 2.7121 3.2164
Maximum atom distance is 3.2164Å between atoms Br4 and Br5.
picture of dibromofluoromethane
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
F3 C1 Br4 109.250 F3 C1 Br5 109.250
Br4 C1 Br5 111.585
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
H2 C1 F3 110.246 H2 C1 Br4 108.249
H2 C1 Br5 108.249

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