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 CH2BrF (Methane, bromofluoro-) 1A' CS

1910171554
InChI=1S/CH2BrF/c2-1-3/h1H2 INChIKey=LHMHCLYDBQOYTO-UHFFFAOYSA-N

mPW1PW91/6-31G**


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.5099 -1.1212 0.0000   -1.0675 0.6145 0.0000
F2 -0.5828 -1.9141 0.0000   -1.9610 -0.3976 0.0000
Br3 0.0000 0.7576 0.0000   0.7542 -0.0723 0.0000
H4 1.0931 -1.2809 0.9052   -1.1708 1.2103 0.9052
H5 1.0931 -1.2809 -0.9052   -1.1708 1.2103 -0.9052
Atom - Atom Distances (Å)
  C1 F2 Br3 H4 H5
C1 1.3501 1.9468 1.0886 1.0886
F2 1.3501 2.7346 2.0073 2.0073
Br3 1.9468 2.7346 2.4840 2.4840
H4 1.0886 2.0073 2.4840 1.8105
H5 1.0886 2.0073 2.4840 1.8105
Maximum atom distance is 2.7346Å between atoms F2 and Br3.
picture of Methane, bromofluoro-
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
F2 C1 Br3 110.781
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
F2 C1 H4 110.333 F2 C1 H5 110.333
Br3 C1 H4 106.373 Br3 C1 H5 106.373
H4 C1 H5 112.514

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