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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 NH3S (sulfidoazane)
1A1 C3V
1910171554
InChI=1S/H3NS/c1-2/h1H3 INChIKey=
BLYP/cc-pVTZ
Point group is C3v
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
N1 |
0.0000 |
0.0000 |
-1.1118 |
|
-1.1118 |
0.0000 |
0.0000 |
S2 |
0.0000 |
0.0000 |
0.7620 |
|
0.7620 |
0.0000 |
0.0000 |
H3 |
0.0000 |
0.9592 |
-1.4700 |
|
-1.4700 |
0.4290 |
0.8579 |
H4 |
0.8307 |
-0.4796 |
-1.4700 |
|
-1.4700 |
0.5285 |
-0.8004 |
H5 |
-0.8307 |
-0.4796 |
-1.4700 |
|
-1.4700 |
-0.9574 |
-0.0575 |
Atom - Atom Distances (Å)
|
N1 |
S2 |
H3 |
H4 |
H5 |
N1 |
| 1.8738 |
1.0239 |
1.0239 |
1.0239 |
S2 |
1.8738 |
| 2.4294 |
2.4294 |
2.4294 |
H3 |
1.0239 |
2.4294 |
| 1.6613 |
1.6613 |
H4 |
1.0239 |
2.4294 |
1.6613 |
| 1.6613 |
H5 |
1.0239 |
2.4294 |
1.6613 |
1.6613 |
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Maximum atom distance is 2.4294Å
between atoms S2 and H3.
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 |
S2 |
N1 |
H3 |
110.478 |
|
S2 |
N1 |
H4 |
110.478 |
S2 |
N1 |
H5 |
110.478 |
|
H3 |
N1 |
H4 |
108.446 |
H3 |
N1 |
H5 |
108.446 |
|
H4 |
N1 |
H5 |
108.446 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.