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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 ClNO (Nitrosyl chloride)
1A' CS
1910171554
InChI=1S/ClNO/c1-2-3 INChIKey=VPCDQGACGWYTMC-UHFFFAOYSA-N
M06-2X/3-21G*
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| Cl1 |
-0.5503 |
-0.9112 |
0.0000 |
|
-1.0625 |
0.0653 |
0.0000 |
| N2 |
0.0000 |
0.9668 |
0.0000 |
|
0.7953 |
-0.5497 |
0.0000 |
| O3 |
1.1695 |
1.0903 |
0.0000 |
|
1.5618 |
0.3422 |
0.0000 |
Atom - Atom Distances (Å)
| |
Cl1 |
N2 |
O3 |
| Cl1 |
| 1.9570 |
2.6389 |
| N2 |
1.9570 |
|
1.1760 |
| O3 |
2.6389 |
1.1760 |
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Maximum atom distance is 2.6389Å
between atoms Cl1 and O3.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
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Cl1 |
N2 |
O3 |
112.362 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.