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

PBE1PBE/cc-pVDZ


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -0.6701 -0.1394 0.0000   0.3882 -0.5463 -0.1394
H2 -1.5848 0.4602 0.0000   0.9180 -1.2919 0.4602
Br3 0.8112 1.1129 0.0000   -0.4698 0.6612 1.1129
Cl4 -0.6701 -1.1346 1.4605   1.5787 0.2997 -1.1346
Cl5 -0.6701 -1.1346 -1.4605   -0.8024 -1.3923 -1.1346
Atom - Atom Distances (Å)
  C1 H2 Br3 Cl4 Cl5
C1 1.0936 1.9397 1.7673 1.7673
H2 1.0936 2.4833 2.3479 2.3479
Br3 1.9397 2.4833 3.0624 3.0624
Cl4 1.7673 2.3479 3.0624 2.9210
Cl5 1.7673 2.3479 3.0624 2.9210
Maximum atom distance is 3.0624Å 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 111.317 Br3 C1 Cl5 111.317
Cl4 C1 Cl5 111.462
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
H2 C1 Br3 106.542 H2 C1 Cl4 107.981
H2 C1 Cl5 107.981

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