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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
M06-2X/6-31G**
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| Cl1 |
-1.6053 |
0.3047 |
0.0000 |
|
-1.6339 |
-0.0185 |
0.0000 |
| O2 |
0.0000 |
0.8154 |
0.0000 |
|
-0.1611 |
0.7993 |
0.0000 |
| N3 |
0.9491 |
-0.2756 |
0.0000 |
|
0.9848 |
-0.0826 |
0.0000 |
| O4 |
0.5257 |
-1.3865 |
0.0000 |
|
0.7892 |
-1.2553 |
0.0000 |
| O5 |
2.0552 |
0.1648 |
0.0000 |
|
1.9821 |
0.5675 |
0.0000 |
Atom - Atom Distances (Å)
| |
Cl1 |
O2 |
N3 |
O4 |
O5 |
| Cl1 |
| 1.6846 |
2.6195 |
2.7205 |
3.6631 |
| O2 |
1.6846 |
|
1.4460 |
2.2638 |
2.1557 |
| N3 |
2.6195 |
1.4460 |
|
1.1889 |
1.1905 |
| O4 |
2.7205 |
2.2638 |
1.1889 |
| 2.1785 |
| O5 |
3.6631 |
2.1557 |
1.1905 |
2.1785 |
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Maximum atom distance is 3.6631Å
between atoms Cl1 and O5.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
Cl1 |
O2 |
N3 |
113.372 |
|
O2 |
N3 |
O4 |
118.116 |
|
O2 |
N3 |
O5 |
109.314 |
|
O4 |
N3 |
O5 |
132.570 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.