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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=
QCISD(T)/cc-pVTZ
Point group is Cs
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
N1 |
0.0126 |
1.1188 |
0.0000 |
|
1.1145 |
0.0994 |
0.0000 |
S2 |
0.0126 |
-0.6206 |
0.0000 |
|
-0.6197 |
-0.0357 |
0.0000 |
H3 |
-1.3224 |
-0.7722 |
0.0000 |
|
-0.6672 |
-1.3783 |
0.0000 |
H4 |
0.5168 |
1.4352 |
0.8187 |
|
1.3908 |
0.6267 |
0.8187 |
H5 |
0.5168 |
1.4352 |
-0.8187 |
|
1.3908 |
0.6267 |
-0.8187 |
Atom - Atom Distances (Å)
|
N1 |
S2 |
H3 |
H4 |
H5 |
N1 |
| 1.7394 |
2.3147 |
1.0122 |
1.0122 |
S2 |
1.7394 |
| 1.3435 |
2.2696 |
2.2696 |
H3 |
2.3147 |
1.3435 |
| 2.9875 |
2.9875 |
H4 |
1.0122 |
2.2696 |
2.9875 |
| 1.6374 |
H5 |
1.0122 |
2.2696 |
2.9875 |
1.6374 |
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Maximum atom distance is 2.9875Å
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 |
96.479 |
|
S2 |
N1 |
H4 |
108.215 |
S2 |
N1 |
H5 |
108.215 |
|
H4 |
N1 |
H5 |
107.962 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.