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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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You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry
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Geometry for (Nitryl chloride)
1A1 C2V
1910171554
InChI=1S/ClNO2/c1-2(3)4 INChIKey=HVZWVEKIQMJYIK-UHFFFAOYSA-N
MP2/CEP-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 |
1.3644 |
|
1.3644 |
0.0000 |
0.0000 |
N2 |
0.0000 |
0.0000 |
-0.6465 |
|
-0.6465 |
0.0000 |
0.0000 |
O3 |
0.0000 |
1.1669 |
-1.1668 |
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-1.1668 |
1.1669 |
0.0000 |
O4 |
0.0000 |
-1.1669 |
-1.1668 |
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-1.1668 |
-1.1669 |
0.0000 |
Atom - Atom Distances (Å)
|
Cl1 |
N2 |
O3 |
O4 |
Cl1 |
| 2.0109 |
2.7872 |
2.7872 |
N2 |
2.0109 |
|
1.2776 |
1.2776 |
O3 |
2.7872 |
1.2776 |
| 2.3338 |
O4 |
2.7872 |
1.2776 |
2.3338 |
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Maximum atom distance is 2.7872Å
between atoms Cl1 and O3.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
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atom1 |
atom2 |
atom3 |
angle |
Cl1 |
N2 |
O3 |
114.029 |
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Cl1 |
N2 |
O4 |
114.029 |
O3 |
N2 |
O4 |
131.943 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.