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 NH3S (sulfidoazane) 1A1 C3V

1910171554
InChI=1S/H3NS/c1-2/h1H3 INChIKey=

BLYP/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 -1.1118   -1.1118 0.0000 0.0000
S2 0.0000 0.0000 0.7620   0.7620 0.0000 0.0000
H3 0.0000 0.9592 -1.4700   -1.4700 0.4290 0.8579
H4 0.8307 -0.4796 -1.4700   -1.4700 0.5285 -0.8004
H5 -0.8307 -0.4796 -1.4700   -1.4700 -0.9574 -0.0575
Atom - Atom Distances (Å)
  N1 S2 H3 H4 H5
N1 1.8738 1.0239 1.0239 1.0239
S2 1.8738 2.4294 2.4294 2.4294
H3 1.0239 2.4294 1.6613 1.6613
H4 1.0239 2.4294 1.6613 1.6613
H5 1.0239 2.4294 1.6613 1.6613
Maximum atom distance is 2.4294Å between atoms S2 and H3.
picture of sulfidoazane
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
S2 N1 H3 110.478 S2 N1 H4 110.478
S2 N1 H5 110.478 H3 N1 H4 108.446
H3 N1 H5 108.446 H4 N1 H5 108.446

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