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 (Thiohydroxylamine) 1A' CS trans

1910171554
InChI=1S/H3NS/c1-2/h2H,1H2 INChIKey=

MP2_cp/6-31G*


Point group is Cs
Atom Internal
x (Å) y (Å) z (Å)
N1 0.0137 1.1135 0.0000
S2 0.0137 -0.6197 0.0000
H3 -1.3172 -0.7827 0.0000
H4 0.5007 1.4519 0.8253
H5 0.5007 1.4519 -0.8253
Atom - Atom Distances (Å)
  N1 S2 H3 H4 H5
N1 1.7332 2.3166 1.0162 1.0162
S2 1.7332 1.3409 2.2825 2.2825
H3 2.3166 1.3409 2.9965 2.9965
H4 1.0162 2.2825 2.9965 1.6505
H5 1.0162 2.2825 2.9965 1.6505
Maximum atom distance is 2.9965Å between atoms H3 and H4.
picture of Thiohydroxylamine
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

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