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 HN3 (hydrogen azide) 1A' CS

1910171554
InChI=1S/HN3/c1-3-2/h1H INChIKey=JUINSXZKUKVTMD-UHFFFAOYSA-N

CISD/Def2TZVPP


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
N1 -0.0063 -1.1213 0.0000   -1.1103 0.1566 0.0000
N2 0.0000 0.1130 0.0000   0.1118 -0.0164 0.0000
N3 -0.1291 1.2149 0.0000   1.1833 -0.3042 0.0000
H4 0.9478 -1.4463 0.0000   -1.2933 1.1478 0.0000
Atom - Atom Distances (Å)
  N1 N2 N3 H4
N1 1.2343 2.3395 1.0080
N2 1.2343 1.1095 1.8248
N3 2.3395 1.1095 2.8709
H4 1.0080 1.8248 2.8709
Maximum atom distance is 2.8709Å between atoms N3 and H4.
picture of hydrogen azide
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
N1 N2 N3 173.025
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
N2 N1 H4 108.517

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