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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
MP2/3-21G*
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| N1 |
0.0231 |
0.8469 |
0.0000 |
|
0.0000 |
0.8416 |
0.0973 |
| H2 |
-0.9458 |
1.2253 |
0.0000 |
|
0.0000 |
1.3036 |
-0.8346 |
| Cl3 |
0.0231 |
-0.2104 |
1.4767 |
|
1.4767 |
-0.2116 |
0.0045 |
| Cl4 |
0.0231 |
-0.2104 |
-1.4767 |
|
-1.4767 |
-0.2116 |
0.0045 |
Atom - Atom Distances (Å)
| |
N1 |
H2 |
Cl3 |
Cl4 |
| N1 |
|
1.0401 |
1.8162 |
1.8162 |
| H2 |
1.0401 |
| 2.2761 |
2.2761 |
| Cl3 |
1.8162 |
2.2761 |
| 2.9534 |
| Cl4 |
1.8162 |
2.2761 |
2.9534 |
|
Maximum atom distance is 2.9534Å
between atoms Cl3 and Cl4.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
Cl3 |
N1 |
Cl4 |
108.794 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
H2 |
N1 |
Cl3 |
102.227 |
|
H2 |
N1 |
Cl4 |
102.227 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.