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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 INO (Nitrosyl iodide)
1A' CS
1910171554
InChI=1S/INO/c1-2-3 INChIKey=VBAXOVGEFYCYMW-UHFFFAOYSA-N
PBEPBEultrafine/Def2TZVPP
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| N1 |
0.4807 |
-1.7272 |
0.0000 |
|
-1.7135 |
0.5276 |
0.0000 |
| O2 |
-0.4206 |
-2.4386 |
0.0000 |
|
-2.4491 |
-0.3539 |
0.0000 |
| I3 |
0.0000 |
0.5962 |
0.0000 |
|
0.5960 |
-0.0163 |
0.0000 |
Atom - Atom Distances (Å)
| |
N1 |
O2 |
I3 |
| N1 |
|
1.1481 |
2.3726 |
| O2 |
1.1481 |
| 3.0638 |
| I3 |
2.3726 |
3.0638 |
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Maximum atom distance is 3.0638Å
between atoms O2 and I3.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
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atom1 |
atom2 |
atom3 |
angle |
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O2 |
N1 |
I3 |
116.596 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.