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

B1B95/6-311G*


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -0.6645 -0.1468 0.0000   0.3764 -0.5476 -0.1468
H2 -1.5702 0.4428 0.0000   0.8894 -1.2940 0.4428
Br3 0.8043 1.1164 0.0000   -0.4556 0.6628 1.1164
Cl4 -0.6645 -1.1364 1.4578   1.5778 0.2781 -1.1364
Cl5 -0.6645 -1.1364 -1.4578   -0.8250 -1.3734 -1.1364
Atom - Atom Distances (Å)
  C1 H2 Br3 Cl4 Cl5
C1 1.0807 1.9373 1.7620 1.7620
H2 1.0807 2.4682 2.3322 2.3322
Br3 1.9373 2.4682 3.0591 3.0591
Cl4 1.7620 2.3322 3.0591 2.9157
Cl5 1.7620 2.3322 3.0591 2.9157
Maximum atom distance is 3.0591Å 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 111.482 Br3 C1 Cl5 111.482
Cl4 C1 Cl5 111.663
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
H2 C1 Br3 106.240 H2 C1 Cl4 107.843
H2 C1 Cl5 107.843

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