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 CHBrF2 (Methane, bromodifluoro-) 1A' CS

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

B3PW91/6-31G*


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -0.4247 -0.9231 0.0000   0.0192 -0.4243 -0.9231
H2 -1.5135 -0.9775 0.0000   0.0685 -1.5120 -0.9775
Br3 0.0766 0.9656 0.0000   -0.0035 0.0766 0.9656
F4 0.0766 -1.5156 1.0883   1.0838 0.1258 -1.5156
F5 0.0766 -1.5156 -1.0883   -1.0907 0.0273 -1.5156
Atom - Atom Distances (Å)
  C1 H2 Br3 F4 F5
C1 1.0902 1.9541 1.3367 1.3367
H2 1.0902 2.5108 2.0006 2.0006
Br3 1.9541 2.5108 2.7094 2.7094
F4 1.3367 2.0006 2.7094 2.1767
F5 1.3367 2.0006 2.7094 2.1767
Maximum atom distance is 2.7094Å 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 109.402 Br3 C1 F5 109.402
F4 C1 F5 109.013
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
H2 C1 Br3 107.727 H2 C1 F4 110.636
H2 C1 F5 110.636

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