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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 ClCN (chlorocyanogen)
1Σ C*V
1910171554
InChI=1S/CClN/c2-1-3 INChIKey=QPJDMGCKMHUXFD-UHFFFAOYSA-N
HF/3-21G
Point group is C∞v
| Atom |
Internal |
| x (Å) |
y (Å) |
z (Å) |
| Cl1 |
0.0000 |
0.0000 |
0.9983 |
| C2 |
0.0000 |
0.0000 |
-0.6931 |
| N3 |
0.0000 |
0.0000 |
-1.8303 |
Atom - Atom Distances (Å)
| |
Cl1 |
C2 |
N3 |
| Cl1 |
| 1.6914 |
2.8285 |
| C2 |
1.6914 |
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1.1371 |
| N3 |
2.8285 |
1.1371 |
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Maximum atom distance is 2.8285Å
between atoms Cl1 and N3.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
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atom1 |
atom2 |
atom3 |
angle |
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Cl1 |
C2 |
N3 |
180.000 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.