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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 NHCl2 (dichloroamine)
1A' CS
1910171554
1S/Cl2HN/c1-3-2/h3H INChIKey=JSYGRUBHOCKMGQ-UHFFFAOYSA-N
CBS-Q
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| N1 |
0.0209 |
0.7677 |
0.0000 |
|
0.0000 |
0.7623 |
0.0935 |
| H2 |
-0.8574 |
1.2460 |
0.0000 |
|
0.0000 |
1.3215 |
-0.7356 |
| Cl3 |
0.0209 |
-0.1947 |
1.4262 |
|
1.4262 |
-0.1958 |
0.0024 |
| Cl4 |
0.0209 |
-0.1947 |
-1.4262 |
|
-1.4262 |
-0.1958 |
0.0024 |
Atom - Atom Distances (Å)
| |
N1 |
H2 |
Cl3 |
Cl4 |
| N1 |
|
1.0001 |
1.7206 |
1.7206 |
| H2 |
1.0001 |
| 2.2094 |
2.2094 |
| Cl3 |
1.7206 |
2.2094 |
| 2.8525 |
| Cl4 |
1.7206 |
2.2094 |
2.8525 |
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Maximum atom distance is 2.8525Å
between atoms Cl3 and Cl4.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
Cl3 |
N1 |
Cl4 |
111.978 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
H2 |
N1 |
Cl3 |
105.516 |
|
H2 |
N1 |
Cl4 |
105.516 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.