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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/cc-pVDZ
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| N1 |
0.0105 |
1.1322 |
0.0000 |
|
1.1296 |
-0.0776 |
0.0000 |
| S2 |
0.0105 |
-0.6262 |
0.0000 |
|
-0.6234 |
0.0592 |
0.0000 |
| H3 |
-1.3330 |
-0.7667 |
0.0000 |
|
-0.8681 |
-1.2693 |
0.0000 |
| H4 |
0.5455 |
1.4300 |
0.8171 |
|
1.4681 |
0.4326 |
0.8171 |
| H5 |
0.5455 |
1.4300 |
-0.8171 |
|
1.4681 |
0.4326 |
-0.8171 |
Atom - Atom Distances (Å)
| |
N1 |
S2 |
H3 |
H4 |
H5 |
| N1 |
| 1.7584 |
2.3261 |
1.0210 |
1.0210 |
| S2 |
1.7584 |
| 1.3508 |
2.2763 |
2.2763 |
| H3 |
2.3261 |
1.3508 |
| 3.0036 |
3.0036 |
| H4 |
1.0210 |
2.2763 |
3.0036 |
| 1.6342 |
| H5 |
1.0210 |
2.2763 |
3.0036 |
1.6342 |
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Maximum atom distance is 3.0036Å
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 |
95.971 |
|
S2 |
N1 |
H4 |
106.957 |
|
S2 |
N1 |
H5 |
106.957 |
|
H4 |
N1 |
H5 |
106.306 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.