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

B3LYP/3-21G


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -0.6754 -0.1072 0.0000   0.3828 -0.5565 -0.1072
H2 -1.6136 0.4309 0.0000   0.9146 -1.3294 0.4309
Br3 0.8180 1.1624 0.0000   -0.4637 0.6740 1.1624
Cl4 -0.6754 -1.1903 1.5245   1.6388 0.3076 -1.1903
Cl5 -0.6754 -1.1903 -1.5245   -0.8731 -1.4206 -1.1903
Atom - Atom Distances (Å)
  C1 H2 Br3 Cl4 Cl5
C1 1.0815 1.9602 1.8701 1.8701
H2 1.0815 2.5393 2.4151 2.4151
Br3 1.9602 2.5393 3.1765 3.1765
Cl4 1.8701 2.4151 3.1765 3.0490
Cl5 1.8701 2.4151 3.1765 3.0490
Maximum atom distance is 3.1765Å 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 112.032 Br3 C1 Cl5 112.032
Cl4 C1 Cl5 109.212
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
H2 C1 Br3 109.799 H2 C1 Cl4 106.747
H2 C1 Cl5 106.747

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