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

B2PLYP=FULL/3-21G


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -0.6774 -0.1061 0.0000   0.3861 -0.5566 -0.1061
H2 -1.6132 0.4325 0.0000   0.9194 -1.3255 0.4325
Br3 0.8203 1.1625 0.0000   -0.4675 0.6740 1.1625
Cl4 -0.6774 -1.1907 1.5263   1.6402 0.3133 -1.1907
Cl5 -0.6774 -1.1907 -1.5263   -0.8680 -1.4266 -1.1907
Atom - Atom Distances (Å)
  C1 H2 Br3 Cl4 Cl5
C1 1.0797 1.9628 1.8724 1.8724
H2 1.0797 2.5406 2.4166 2.4166
Br3 1.9628 2.5406 3.1797 3.1797
Cl4 1.8724 2.4166 3.1797 3.0526
Cl5 1.8724 2.4166 3.1797 3.0526
Maximum atom distance is 3.1797Å 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 111.987 Br3 C1 Cl5 111.987
Cl4 C1 Cl5 109.205
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
H2 C1 Br3 109.808 H2 C1 Cl4 106.797
H2 C1 Cl5 106.797

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