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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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You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry
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Geometry for NH3S (sulfidoazane)
1A1 C3V
1910171554
InChI=1S/H3NS/c1-2/h1H3 INChIKey=
MP3/6-31G*
Point group is C3v
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| N1 |
0.0000 |
0.0000 |
-1.1016 |
|
-1.1016 |
0.0000 |
0.0000 |
| S2 |
0.0000 |
0.0000 |
0.7561 |
|
0.7561 |
0.0000 |
0.0000 |
| H3 |
0.0000 |
0.9540 |
-1.4621 |
|
-1.4621 |
-0.2966 |
0.9067 |
| H4 |
0.8262 |
-0.4770 |
-1.4621 |
|
-1.4621 |
0.9335 |
-0.1965 |
| H5 |
-0.8262 |
-0.4770 |
-1.4621 |
|
-1.4621 |
-0.6369 |
-0.7102 |
Atom - Atom Distances (Å)
| |
N1 |
S2 |
H3 |
H4 |
H5 |
| N1 |
| 1.8577 |
1.0198 |
1.0198 |
1.0198 |
| S2 |
1.8577 |
| 2.4146 |
2.4146 |
2.4146 |
| H3 |
1.0198 |
2.4146 |
| 1.6524 |
1.6524 |
| H4 |
1.0198 |
2.4146 |
1.6524 |
| 1.6524 |
| H5 |
1.0198 |
2.4146 |
1.6524 |
1.6524 |
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Maximum atom distance is 2.4146Å
between atoms S2 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 |
|
S2 |
N1 |
H3 |
110.698 |
|
S2 |
N1 |
H4 |
110.698 |
|
S2 |
N1 |
H5 |
110.698 |
|
H3 |
N1 |
H4 |
108.217 |
|
H3 |
N1 |
H5 |
108.217 |
|
H4 |
N1 |
H5 |
108.217 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.