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Computational Chemistry Comparison and Benchmark DataBase
Release 22 (May 2022) Standard Reference Database 101
National Institute of Standards and Technology
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Geometry for NH2SH (Thiohydroxylamine)
1A' CS trans
1910171554
InChI=1S/H3NS/c1-2/h2H,1H2 INChIKey=
PBEPBEultrafine/6-31G*
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| N1 |
0.0124 |
1.1274 |
0.0000 |
|
1.1234 |
0.0956 |
0.0000 |
| S2 |
0.0124 |
-0.6245 |
0.0000 |
|
-0.6237 |
-0.0337 |
0.0000 |
| H3 |
-1.3418 |
-0.7919 |
0.0000 |
|
-0.6907 |
-1.3966 |
0.0000 |
| H4 |
0.5278 |
1.4459 |
0.8275 |
|
1.4030 |
0.6332 |
0.8275 |
| H5 |
0.5278 |
1.4459 |
-0.8275 |
|
1.4030 |
0.6332 |
-0.8275 |
Atom - Atom Distances (Å)
| |
N1 |
S2 |
H3 |
H4 |
H5 |
| N1 |
| 1.7519 |
2.3491 |
1.0256 |
1.0256 |
| S2 |
1.7519 |
| 1.3646 |
2.2884 |
2.2884 |
| H3 |
2.3491 |
1.3646 |
| 3.0312 |
3.0312 |
| H4 |
1.0256 |
2.2884 |
3.0312 |
| 1.6551 |
| H5 |
1.0256 |
2.2884 |
3.0312 |
1.6551 |
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Maximum atom distance is 3.0312Å
between atoms H3 and H4.
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 |
|
N1 |
S2 |
H3 |
97.049 |
|
S2 |
N1 |
H4 |
108.090 |
|
S2 |
N1 |
H5 |
108.090 |
|
H4 |
N1 |
H5 |
107.583 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.