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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
QCISD/6-31G*
Point group is Cs
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
Cl1 |
-1.6272 |
0.3008 |
0.0000 |
|
1.6514 |
0.1042 |
0.0000 |
O2 |
0.0000 |
0.8351 |
0.0000 |
|
0.2032 |
-0.8100 |
0.0000 |
N3 |
0.9626 |
-0.2791 |
0.0000 |
|
-1.0016 |
0.0364 |
0.0000 |
O4 |
0.5364 |
-1.4039 |
0.0000 |
|
-0.8619 |
1.2312 |
0.0000 |
O5 |
2.0790 |
0.1738 |
0.0000 |
|
-1.9742 |
-0.6746 |
0.0000 |
Atom - Atom Distances (Å)
|
Cl1 |
O2 |
N3 |
O4 |
O5 |
Cl1 |
| 1.7126 |
2.6539 |
2.7544 |
3.7083 |
O2 |
1.7126 |
|
1.4725 |
2.3024 |
2.1817 |
N3 |
2.6539 |
1.4725 |
|
1.2029 |
1.2048 |
O4 |
2.7544 |
2.3024 |
1.2029 |
| 2.2066 |
O5 |
3.7083 |
2.1817 |
1.2048 |
2.2066 |
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Maximum atom distance is 3.7083Å
between atoms Cl1 and O5.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
Cl1 |
O2 |
N3 |
112.648 |
|
O2 |
N3 |
O4 |
118.419 |
O2 |
N3 |
O5 |
108.742 |
|
O4 |
N3 |
O5 |
132.838 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.