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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 (Thiohydroxylamine)
1A' CS trans
1910171554
InChI=1S/H3NS/c1-2/h2H,1H2 INChIKey=
PBEPBE/3-21G*
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| N1 |
0.0579 |
1.0659 |
0.0000 |
|
1.0672 |
0.0254 |
0.0000 |
| S2 |
0.0579 |
-0.6048 |
0.0000 |
|
-0.6027 |
0.0764 |
0.0000 |
| H3 |
-1.2858 |
-0.9570 |
0.0000 |
|
-0.9957 |
-1.2560 |
0.0000 |
| H4 |
-0.0235 |
1.5859 |
0.8741 |
|
1.5844 |
-0.0718 |
0.8741 |
| H5 |
-0.0235 |
1.5859 |
-0.8741 |
|
1.5844 |
-0.0718 |
-0.8741 |
Atom - Atom Distances (Å)
| |
N1 |
S2 |
H3 |
H4 |
H5 |
| N1 |
| 1.6707 |
2.4285 |
1.0203 |
1.0203 |
| S2 |
1.6707 |
| 1.3891 |
2.3600 |
2.3600 |
| H3 |
2.4285 |
1.3891 |
| 2.9705 |
2.9705 |
| H4 |
1.0203 |
2.3600 |
2.9705 |
| 1.7483 |
| H5 |
1.0203 |
2.3600 |
2.9705 |
1.7483 |
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Maximum atom distance is 2.9705Å
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 |
104.687 |
|
S2 |
N1 |
H4 |
120.637 |
|
S2 |
N1 |
H5 |
120.637 |
|
H4 |
N1 |
H5 |
117.896 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.