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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 ClONO2 (Chlorine nitrate)
1A' CS
1910171554
InChI=1S/ClNO3/c1-5-2(3)4 INChIKey=XYLGPCWDPLOBGP-UHFFFAOYSA-N
CID/3-21G
Point group is Cs
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
Cl1 |
-1.6786 |
0.2775 |
0.0000 |
|
1.7010 |
0.0372 |
0.0000 |
O2 |
0.0000 |
0.8774 |
0.0000 |
|
0.1620 |
-0.8623 |
0.0000 |
N3 |
0.9966 |
-0.2713 |
0.0000 |
|
-1.0295 |
0.0826 |
0.0000 |
O4 |
0.5537 |
-1.4172 |
0.0000 |
|
-0.8059 |
1.2906 |
0.0000 |
O5 |
2.1413 |
0.1876 |
0.0000 |
|
-2.0698 |
-0.5797 |
0.0000 |
Atom - Atom Distances (Å)
|
Cl1 |
O2 |
N3 |
O4 |
O5 |
Cl1 |
| 1.7826 |
2.7309 |
2.8027 |
3.8209 |
O2 |
1.7826 |
|
1.5207 |
2.3605 |
2.2496 |
N3 |
2.7309 |
1.5207 |
|
1.2286 |
1.2332 |
O4 |
2.8027 |
2.3605 |
1.2286 |
| 2.2574 |
O5 |
3.8209 |
2.2496 |
1.2332 |
2.2574 |
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Maximum atom distance is 3.8209Å
between atoms Cl1 and O5.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
Cl1 |
O2 |
N3 |
111.281 |
|
O2 |
N3 |
O4 |
117.925 |
O2 |
N3 |
O5 |
109.105 |
|
O4 |
N3 |
O5 |
132.970 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.