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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/6-31+G**
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| N1 |
0.0223 |
0.7987 |
0.0000 |
|
0.0747 |
0.7952 |
0.0223 |
| H2 |
-0.9154 |
1.2049 |
0.0000 |
|
0.1127 |
1.1996 |
-0.9154 |
| Cl3 |
0.0223 |
-0.1999 |
1.4446 |
|
1.4195 |
-0.3341 |
0.0223 |
| Cl4 |
0.0223 |
-0.1999 |
-1.4446 |
|
-1.4569 |
-0.0638 |
0.0223 |
Atom - Atom Distances (Å)
| |
N1 |
H2 |
Cl3 |
Cl4 |
| N1 |
|
1.0219 |
1.7561 |
1.7561 |
| H2 |
1.0219 |
| 2.2225 |
2.2225 |
| Cl3 |
1.7561 |
2.2225 |
| 2.8892 |
| Cl4 |
1.7561 |
2.2225 |
2.8892 |
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Maximum atom distance is 2.8892Å
between atoms Cl3 and Cl4.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
Cl3 |
N1 |
Cl4 |
110.693 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
H2 |
N1 |
Cl3 |
103.064 |
|
H2 |
N1 |
Cl4 |
103.064 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.