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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 ClNO2 (Nitryl chloride)
1A1 C2V
1910171554
InChI=1S/ClNO2/c1-2(3)4 INChIKey=HVZWVEKIQMJYIK-UHFFFAOYSA-N
LSDA/6-31G*
Point group is C2v
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
Cl1 |
0.0000 |
0.0000 |
1.2770 |
|
1.2770 |
0.0000 |
0.0000 |
N2 |
0.0000 |
0.0000 |
-0.6143 |
|
-0.6143 |
0.0000 |
0.0000 |
O3 |
0.0000 |
1.0943 |
-1.0881 |
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-1.0881 |
1.0943 |
0.0000 |
O4 |
0.0000 |
-1.0943 |
-1.0881 |
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-1.0881 |
-1.0943 |
0.0000 |
Atom - Atom Distances (Å)
|
Cl1 |
N2 |
O3 |
O4 |
Cl1 |
| 1.8913 |
2.6060 |
2.6060 |
N2 |
1.8913 |
|
1.1924 |
1.1924 |
O3 |
2.6060 |
1.1924 |
| 2.1886 |
O4 |
2.6060 |
1.1924 |
2.1886 |
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Maximum atom distance is 2.6060Å
between atoms Cl1 and O3.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
Cl1 |
N2 |
O3 |
113.410 |
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Cl1 |
N2 |
O4 |
113.410 |
O3 |
N2 |
O4 |
133.181 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.