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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=
B3LYP/aug-cc-pVTZ
Point group is Cs
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
N1 |
0.0154 |
1.1128 |
0.0000 |
|
1.1109 |
-0.0679 |
0.0000 |
S2 |
0.0154 |
-0.6200 |
0.0000 |
|
-0.6172 |
0.0617 |
0.0000 |
H3 |
-1.3231 |
-0.7891 |
0.0000 |
|
-0.8858 |
-1.2604 |
0.0000 |
H4 |
0.4849 |
1.4600 |
0.8252 |
|
1.4922 |
0.3744 |
0.8252 |
H5 |
0.4849 |
1.4600 |
-0.8252 |
|
1.4922 |
0.3744 |
-0.8252 |
Atom - Atom Distances (Å)
|
N1 |
S2 |
H3 |
H4 |
H5 |
N1 |
| 1.7329 |
2.3257 |
1.0109 |
1.0109 |
S2 |
1.7329 |
| 1.3491 |
2.2865 |
2.2865 |
H3 |
2.3257 |
1.3491 |
| 3.0014 |
3.0014 |
H4 |
1.0109 |
2.2865 |
3.0014 |
| 1.6503 |
H5 |
1.0109 |
2.2865 |
3.0014 |
1.6503 |
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Maximum atom distance is 3.0014Å
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 |
97.201 |
|
S2 |
N1 |
H4 |
110.086 |
S2 |
N1 |
H5 |
110.086 |
|
H4 |
N1 |
H5 |
109.427 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.