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 NBr3 (Nitrogen Tribromide) 1A1 C3V

1910171554
InChI=1S/Br3N/c1-4(2)3 INChIKey=UQQALTRHPDPRQC-UHFFFAOYSA-N

B2PLYP=FULL/aug-cc-pVTZ


Point group is C3v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
N1 0.0000 0.0000 0.6373   0.0000 0.0000 0.6373
Br2 0.0000 1.8066 -0.0425   0.0000 1.8066 -0.0425
Br3 1.5646 -0.9033 -0.0425   1.5646 -0.9033 -0.0425
Br4 -1.5646 -0.9033 -0.0425   -1.5646 -0.9033 -0.0425
Atom - Atom Distances (Å)
  N1 Br2 Br3 Br4
N1 1.9303 1.9303 1.9303
Br2 1.9303 3.1292 3.1292
Br3 1.9303 3.1292 3.1292
Br4 1.9303 3.1292 3.1292
Maximum atom distance is 3.1292Å between atoms Br3 and Br4.
picture of Nitrogen Tribromide
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
Br2 N1 Br3 108.300 Br2 N1 Br4 108.300
Br3 N1 Br4 108.300

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