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

wB97X-D/daug-cc-pVTZ


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -0.6692 -0.1347 0.0000   0.3753 -0.5540 -0.1347
H2 -1.5748 0.4544 0.0000   0.8833 -1.3037 0.4544
Br3 0.8098 1.1102 0.0000   -0.4542 0.6704 1.1102
Cl4 -0.6692 -1.1324 1.4585   1.5828 0.2641 -1.1324
Cl5 -0.6692 -1.1324 -1.4585   -0.8321 -1.3721 -1.1324
Atom - Atom Distances (Å)
  C1 H2 Br3 Cl4 Cl5
C1 1.0804 1.9331 1.7671 1.7671
H2 1.0804 2.4731 2.3379 2.3379
Br3 1.9331 2.4731 3.0568 3.0568
Cl4 1.7671 2.3379 3.0568 2.9170
Cl5 1.7671 2.3379 3.0568 2.9170
Maximum atom distance is 3.0568Å 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 111.322 Br3 C1 Cl5 111.322
Cl4 C1 Cl5 111.249
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
H2 C1 Br3 106.866 H2 C1 Cl4 107.932
H2 C1 Cl5 107.932

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