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 PBr3 (Phosphorus tribromide) 1A1 C3V

1910171554
InChI=1S/Br3P/c1-4(2)3 INChIKey=IPNPIHIZVLFAFP-UHFFFAOYSA-N

HF/6-31G


Point group is C3v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
P1 0.0000 0.0000 0.9183   0.0000 0.0000 0.9183
Br2 0.0000 2.0827 -0.1312   0.0000 2.0827 -0.1312
Br3 1.8037 -1.0414 -0.1312   1.8037 -1.0414 -0.1312
Br4 -1.8037 -1.0414 -0.1312   -1.8037 -1.0414 -0.1312
Atom - Atom Distances (Å)
  P1 Br2 Br3 Br4
P1 2.3322 2.3322 2.3322
Br2 2.3322 3.6074 3.6074
Br3 2.3322 3.6074 3.6074
Br4 2.3322 3.6074 3.6074
Maximum atom distance is 3.6074Å between atoms Br3 and Br4.
picture of Phosphorus tribromide
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
Br2 P1 Br3 101.317 Br2 P1 Br4 101.317
Br3 P1 Br4 101.317

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