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

CCSD(T)=FULL/cc-pVTZ


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 1.0195 0.0000   -0.5826 0.8367 0.0000
Br2 0.8398 -0.7170 0.0000   1.0988 -0.1085 0.0000
Cl3 -1.7666 0.9360 0.0000   -1.9846 -0.2414 0.0000
H4 0.3203 1.5323 0.8931   -0.6127 1.4405 0.8931
H5 0.3203 1.5323 -0.8931   -0.6127 1.4405 -0.8931
Atom - Atom Distances (Å)
  C1 Br2 Cl3 H4 H5
C1 1.9289 1.7686 1.0785 1.0785
Br2 1.9289 3.0863 2.4752 2.4752
Cl3 1.7686 3.0863 2.3470 2.3470
H4 1.0785 2.4752 2.3470 1.7862
H5 1.0785 2.4752 2.3470 1.7862
Maximum atom distance is 3.0863Å 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 113.100
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
Br2 C1 H4 107.379 Br2 C1 H5 107.379
Cl3 C1 H4 108.612 Cl3 C1 H5 108.612
H4 C1 H5 111.810

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