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 CH2BrCl (Methane, bromochloro-) 1A' CS

1910171554
InChI=1S/CH2BrCl/c2-1-3/h1H2 INChIKey=JPOXNPPZZKNXOV-UHFFFAOYSA-N

B3LYP/LANL2DZ


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 1.0609 0.0000   0.5983 -0.8761 0.0000
Br2 0.8822 -0.7442 0.0000   -1.1482 0.1171 0.0000
Cl3 -1.8522 0.9728 0.0000   2.0781 0.2412 0.0000
H4 0.3053 1.5729 0.9081   0.6350 -1.4710 0.9081
H5 0.3053 1.5729 -0.9081   0.6350 -1.4710 -0.9081
Atom - Atom Distances (Å)
  C1 Br2 Cl3 H4 H5
C1 2.0092 1.8543 1.0863 1.0863
Br2 2.0092 3.2287 2.5547 2.5547
Cl3 1.8543 3.2287 2.4165 2.4165
H4 1.0863 2.5547 2.4165 1.8163
H5 1.0863 2.5547 2.4165 1.8163
Maximum atom distance is 3.2287Å between atoms Br2 and Cl3.
picture of Methane, bromochloro-
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
Br2 C1 Cl3 113.321
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
Br2 C1 H4 107.462 Br2 C1 H5 107.462
Cl3 C1 H4 107.643 Cl3 C1 H5 107.643
H4 C1 H5 113.442

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