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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=
MP3/Def2TZVPP
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| N1 |
0.0146 |
1.1026 |
0.0000 |
|
1.1006 |
-0.0684 |
0.0000 |
| S2 |
0.0146 |
-0.6142 |
0.0000 |
|
-0.6114 |
0.0608 |
0.0000 |
| H3 |
-1.3103 |
-0.7787 |
0.0000 |
|
-0.8751 |
-1.2479 |
0.0000 |
| H4 |
0.4870 |
1.4440 |
0.8199 |
|
1.4766 |
0.3770 |
0.8199 |
| H5 |
0.4870 |
1.4440 |
-0.8199 |
|
1.4766 |
0.3770 |
-0.8199 |
Atom - Atom Distances (Å)
| |
N1 |
S2 |
H3 |
H4 |
H5 |
| N1 |
| 1.7169 |
2.3010 |
1.0060 |
1.0060 |
| S2 |
1.7169 |
| 1.3351 |
2.2654 |
2.2654 |
| H3 |
2.3010 |
1.3351 |
| 2.9737 |
2.9737 |
| H4 |
1.0060 |
2.2654 |
2.9737 |
| 1.6399 |
| H5 |
1.0060 |
2.2654 |
2.9737 |
1.6399 |
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Maximum atom distance is 2.9737Å
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 |
97.076 |
|
S2 |
N1 |
H4 |
109.838 |
|
S2 |
N1 |
H5 |
109.838 |
|
H4 |
N1 |
H5 |
109.183 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.