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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=
PBEPBEultrafine/6-31G**
Point group is Cs
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
N1 |
0.0123 |
1.1281 |
0.0000 |
|
1.1256 |
-0.0757 |
0.0000 |
S2 |
0.0123 |
-0.6244 |
0.0000 |
|
-0.6215 |
0.0609 |
0.0000 |
H3 |
-1.3400 |
-0.7932 |
0.0000 |
|
-0.8953 |
-1.2741 |
0.0000 |
H4 |
0.5288 |
1.4431 |
0.8266 |
|
1.4799 |
0.4146 |
0.8266 |
H5 |
0.5288 |
1.4431 |
-0.8266 |
|
1.4799 |
0.4146 |
-0.8266 |
Atom - Atom Distances (Å)
|
N1 |
S2 |
H3 |
H4 |
H5 |
N1 |
| 1.7525 |
2.3495 |
1.0243 |
1.0243 |
S2 |
1.7525 |
| 1.3628 |
2.2857 |
2.2857 |
H3 |
2.3495 |
1.3628 |
| 3.0293 |
3.0293 |
H4 |
1.0243 |
2.2857 |
3.0293 |
| 1.6532 |
H5 |
1.0243 |
2.2857 |
3.0293 |
1.6532 |
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Maximum atom distance is 3.0293Å
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 |
97.115 |
|
S2 |
N1 |
H4 |
107.907 |
S2 |
N1 |
H5 |
107.907 |
|
H4 |
N1 |
H5 |
107.600 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.