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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=
CCSD(T)/6-31G*
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| N1 |
0.0129 |
1.1241 |
0.0000 |
|
1.1200 |
0.0970 |
0.0000 |
| S2 |
0.0129 |
-0.6247 |
0.0000 |
|
-0.6239 |
-0.0339 |
0.0000 |
| H3 |
-1.3281 |
-0.7758 |
0.0000 |
|
-0.6742 |
-1.3825 |
0.0000 |
| H4 |
0.5161 |
1.4512 |
0.8249 |
|
1.4085 |
0.6233 |
0.8249 |
| H5 |
0.5161 |
1.4512 |
-0.8249 |
|
1.4085 |
0.6233 |
-0.8249 |
Atom - Atom Distances (Å)
| |
N1 |
S2 |
H3 |
H4 |
H5 |
| N1 |
| 1.7488 |
2.3255 |
1.0201 |
1.0201 |
| S2 |
1.7488 |
| 1.3495 |
2.2898 |
2.2898 |
| H3 |
2.3255 |
1.3495 |
| 3.0069 |
3.0069 |
| H4 |
1.0201 |
2.2898 |
3.0069 |
| 1.6497 |
| H5 |
1.0201 |
2.2898 |
3.0069 |
1.6497 |
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Maximum atom distance is 3.0069Å
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 |
96.430 |
|
S2 |
N1 |
H4 |
108.701 |
|
S2 |
N1 |
H5 |
108.701 |
|
H4 |
N1 |
H5 |
107.918 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.