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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=
CCD/cc-pVTZ
Point group is Cs
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
N1 |
0.0136 |
1.1097 |
0.0000 |
|
1.1076 |
-0.0707 |
0.0000 |
S2 |
0.0136 |
-0.6171 |
0.0000 |
|
-0.6143 |
0.0605 |
0.0000 |
H3 |
-1.3170 |
-0.7748 |
0.0000 |
|
-0.8726 |
-1.2543 |
0.0000 |
H4 |
0.5019 |
1.4402 |
0.8183 |
|
1.4742 |
0.3910 |
0.8183 |
H5 |
0.5019 |
1.4402 |
-0.8183 |
|
1.4742 |
0.3910 |
-0.8183 |
Atom - Atom Distances (Å)
|
N1 |
S2 |
H3 |
H4 |
H5 |
N1 |
| 1.7269 |
2.3069 |
1.0085 |
1.0085 |
S2 |
1.7269 |
| 1.3399 |
2.2673 |
2.2673 |
H3 |
2.3069 |
1.3399 |
| 2.9806 |
2.9806 |
H4 |
1.0085 |
2.2673 |
2.9806 |
| 1.6366 |
H5 |
1.0085 |
2.2673 |
2.9806 |
1.6366 |
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Maximum atom distance is 2.9806Å
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 |
96.757 |
|
S2 |
N1 |
H4 |
109.127 |
S2 |
N1 |
H5 |
109.127 |
|
H4 |
N1 |
H5 |
108.455 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.