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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
MP3=FULL/3-21G*
Point group is C3v
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
N1 |
0.0000 |
0.0000 |
0.5886 |
|
0.0000 |
-0.0000 |
0.5886 |
Cl2 |
0.0000 |
1.6863 |
-0.0808 |
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1.6863 |
0.0000 |
-0.0808 |
Cl3 |
1.4604 |
-0.8431 |
-0.0808 |
|
-0.8431 |
1.4604 |
-0.0808 |
Cl4 |
-1.4604 |
-0.8431 |
-0.0808 |
|
-0.8431 |
-1.4604 |
-0.0808 |
Atom - Atom Distances (Å)
|
N1 |
Cl2 |
Cl3 |
Cl4 |
N1 |
| 1.8143 |
1.8143 |
1.8143 |
Cl2 |
1.8143 |
| 2.9207 |
2.9207 |
Cl3 |
1.8143 |
2.9207 |
| 2.9207 |
Cl4 |
1.8143 |
2.9207 |
2.9207 |
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Maximum atom distance is 2.9207Å
between atoms Cl3 and Cl4.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
Cl2 |
N1 |
Cl3 |
107.208 |
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Cl2 |
N1 |
Cl4 |
107.208 |
Cl3 |
N1 |
Cl4 |
107.208 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.