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 BHCl2 (Borane, dichloro-) 1A1 C2V

1910171554
InChI=1S/BCl2H/c2-1-3/h1H INChIKey=LHCGBIFHSCCRRG-UHFFFAOYSA-N

mPW1PW91/6-31G*


Point group is C2v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
B1 0.0000 0.0000 0.6989   0.6989 0.0000 0.0000
H2 0.0000 0.0000 1.8854   1.8854 0.0000 0.0000
Cl3 0.0000 1.5148 -0.1582   -0.1582 0.0000 1.5148
Cl4 0.0000 -1.5148 -0.1582   -0.1582 0.0000 -1.5148
Atom - Atom Distances (Å)
  B1 H2 Cl3 Cl4
B1 1.1865 1.7405 1.7405
H2 1.1865 2.5438 2.5438
Cl3 1.7405 2.5438 3.0295
Cl4 1.7405 2.5438 3.0295
Maximum atom distance is 3.0295Å between atoms Cl3 and Cl4.
picture of Borane, dichloro-
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
Cl3 B1 Cl4 120.992
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
H2 B1 Cl3 119.504 H2 B1 Cl4 119.504

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