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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=
B3PW91/6-311G**
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| N1 |
0.0155 |
1.1089 |
0.0000 |
|
1.1069 |
-0.0681 |
0.0000 |
| S2 |
0.0155 |
-0.6176 |
0.0000 |
|
-0.6147 |
0.0620 |
0.0000 |
| H3 |
-1.3248 |
-0.7948 |
0.0000 |
|
-0.8924 |
-1.2611 |
0.0000 |
| H4 |
0.4837 |
1.4574 |
0.8263 |
|
1.4897 |
0.3725 |
0.8263 |
| H5 |
0.4837 |
1.4574 |
-0.8263 |
|
1.4897 |
0.3725 |
-0.8263 |
Atom - Atom Distances (Å)
| |
N1 |
S2 |
H3 |
H4 |
H5 |
| N1 |
| 1.7265 |
2.3282 |
1.0117 |
1.0117 |
| S2 |
1.7265 |
| 1.3520 |
2.2820 |
2.2820 |
| H3 |
2.3282 |
1.3520 |
| 3.0043 |
3.0043 |
| H4 |
1.0117 |
2.2820 |
3.0043 |
| 1.6527 |
| H5 |
1.0117 |
2.2820 |
3.0043 |
1.6527 |
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Maximum atom distance is 3.0043Å
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 |
97.529 |
|
S2 |
N1 |
H4 |
110.148 |
|
S2 |
N1 |
H5 |
110.148 |
|
H4 |
N1 |
H5 |
109.534 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.