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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
MP2=FULL/6-311G*
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| N1 |
0.0221 |
0.7963 |
0.0000 |
|
0.0735 |
0.7929 |
0.0221 |
| H2 |
-0.9071 |
1.2135 |
0.0000 |
|
0.1121 |
1.2083 |
-0.9071 |
| Cl3 |
0.0221 |
-0.1996 |
1.4463 |
|
1.4217 |
-0.3323 |
0.0221 |
| Cl4 |
0.0221 |
-0.1996 |
-1.4463 |
|
-1.4586 |
-0.0652 |
0.0221 |
Atom - Atom Distances (Å)
| |
N1 |
H2 |
Cl3 |
Cl4 |
| N1 |
|
1.0186 |
1.7560 |
1.7560 |
| H2 |
1.0186 |
| 2.2254 |
2.2254 |
| Cl3 |
1.7560 |
2.2254 |
| 2.8926 |
| Cl4 |
1.7560 |
2.2254 |
2.8926 |
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Maximum atom distance is 2.8926Å
between atoms Cl3 and Cl4.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
Cl3 |
N1 |
Cl4 |
110.899 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
H2 |
N1 |
Cl3 |
103.432 |
|
H2 |
N1 |
Cl4 |
103.432 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.