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 CHBrCl2 (Methane, bromodichloro-) 1A' CS

1910171554
InChI=1S/CHBrCl2/c2-1(3)4/h1H INChIKey=FMWLUWPQPKEARP-UHFFFAOYSA-N

MP2/3-21G


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -0.6802 -0.1075 0.0000   0.3889 -0.5581 -0.1075
H2 -1.6180 0.4312 0.0000   0.9250 -1.3275 0.4312
Br3 0.8236 1.1688 0.0000   -0.4709 0.6757 1.1688
Cl4 -0.6802 -1.1968 1.5348   1.6481 0.3194 -1.1968
Cl5 -0.6802 -1.1968 -1.5348   -0.8703 -1.4355 -1.1968
Atom - Atom Distances (Å)
  C1 H2 Br3 Cl4 Cl5
C1 1.0815 1.9724 1.8821 1.8821
H2 1.0815 2.5506 2.4260 2.4260
Br3 1.9724 2.5506 3.1958 3.1958
Cl4 1.8821 2.4260 3.1958 3.0696
Cl5 1.8821 2.4260 3.1958 3.0696
Maximum atom distance is 3.1958Å between atoms Br3 and Cl4.
picture of Methane, bromodichloro-
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
Br3 C1 Cl4 111.994 Br3 C1 Cl5 111.994
Cl4 C1 Cl5 109.270
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
H2 C1 Br3 109.804 H2 C1 Cl4 106.756
H2 C1 Cl5 106.756

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