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/aug-cc-pVDZ


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 1.0315 0.0000   0.5941 -0.8432 0.0000
Br2 0.8478 -0.7196 0.0000   -1.1075 0.0999 0.0000
Cl3 -1.7830 0.9349 0.0000   1.9960 0.2627 0.0000
H4 0.3186 1.5518 0.9092   0.6334 -1.4521 0.9092
H5 0.3186 1.5518 -0.9092   0.6334 -1.4521 -0.9092
Atom - Atom Distances (Å)
  C1 Br2 Cl3 H4 H5
C1 1.9455 1.7856 1.0949 1.0949
Br2 1.9455 3.1078 2.5032 2.5032
Cl3 1.7856 3.1078 2.3715 2.3715
H4 1.0949 2.5032 2.3715 1.8183
H5 1.0949 2.5032 2.3715 1.8183
Maximum atom distance is 3.1078Å 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 112.735
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
Br2 C1 H4 107.514 Br2 C1 H5 107.514
Cl3 C1 H4 108.438 Cl3 C1 H5 108.438
H4 C1 H5 112.266

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