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

B2PLYP/aug-cc-pVTZ


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -0.1029 0.7862 0.0000   -0.3488 0.7046 -0.1029
H2 -1.0054 1.3824 0.0000   -0.6133 1.2389 -1.0054
F3 0.9802 1.5915 0.0000   -0.7061 1.4263 0.9802
Br4 -0.1029 -0.2918 1.6079   1.5705 0.4519 -0.1029
Br5 -0.1029 -0.2918 -1.6079   -1.3116 -0.9748 -0.1029
Atom - Atom Distances (Å)
  C1 H2 F3 Br4 Br5
C1 1.0817 1.3497 1.9358 1.9358
H2 1.0817 1.9966 2.4905 2.4905
F3 1.3497 1.9966 2.7028 2.7028
Br4 1.9358 2.4905 2.7028 3.2159
Br5 1.9358 2.4905 2.7028 3.2159
Maximum atom distance is 3.2159Å 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 109.405 F3 C1 Br5 109.405
Br4 C1 Br5 112.327
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
H2 C1 F3 109.917 H2 C1 Br4 107.875
H2 C1 Br5 107.875

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