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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 NCl3 (nitrogen trichloride)
1A1 C3V
1910171554
InChI=1S/Cl3N/c1-4(2)3 INChIKey=QEHKBHWEUPXBCW-UHFFFAOYSA-N
LSDA/cc-pVDZ
Point group is C3v
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
N1 |
0.0000 |
0.0000 |
0.5759 |
|
0.0000 |
0.0000 |
0.5759 |
Cl2 |
0.0000 |
1.6606 |
-0.0790 |
|
1.6606 |
0.0000 |
-0.0790 |
Cl3 |
1.4381 |
-0.8303 |
-0.0790 |
|
-0.8303 |
1.4381 |
-0.0790 |
Cl4 |
-1.4381 |
-0.8303 |
-0.0790 |
|
-0.8303 |
-1.4381 |
-0.0790 |
Atom - Atom Distances (Å)
|
N1 |
Cl2 |
Cl3 |
Cl4 |
N1 |
| 1.7851 |
1.7851 |
1.7851 |
Cl2 |
1.7851 |
| 2.8762 |
2.8762 |
Cl3 |
1.7851 |
2.8762 |
| 2.8762 |
Cl4 |
1.7851 |
2.8762 |
2.8762 |
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Maximum atom distance is 2.8762Å
between atoms Cl2 and Cl3.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
Cl2 |
N1 |
Cl3 |
107.342 |
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Cl2 |
N1 |
Cl4 |
107.342 |
Cl3 |
N1 |
Cl4 |
107.342 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.