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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 NSO (sulfinyl amidogen)
2A' CS
1910171554
InChI=1S/NOS/c1-3-2 INChIKey=
PBEPBEultrafine/6-311+G(3df,2p)
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| S1 |
0.0000 |
0.2988 |
0.0000 |
|
-0.0429 |
-0.2957 |
0.0000 |
| N2 |
1.4374 |
-0.1372 |
0.0000 |
|
-1.4029 |
0.3420 |
0.0000 |
| O3 |
-1.2578 |
-0.4775 |
0.0000 |
|
1.3133 |
0.2921 |
0.0000 |
Atom - Atom Distances (Å)
| |
S1 |
N2 |
O3 |
| S1 |
| 1.5021 |
1.4780 |
| N2 |
1.5021 |
| 2.7166 |
| O3 |
1.4780 |
2.7166 |
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Maximum atom distance is 2.7166Å
between atoms N2 and O3.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
N2 |
S1 |
O3 |
131.443 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.