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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 NH2Cl (chloramine)
1A' CS
1910171554
InChI=1S/ClH2N/c1-2/h2H2 INChIKey=QDHHCQZDFGDHMP-UHFFFAOYSA-N
B2PLYP/6-311G**
Point group is Cs
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
N1 |
-0.0435 |
1.1409 |
0.0000 |
|
1.1377 |
0.0000 |
-0.0968 |
Cl2 |
-0.0435 |
-0.6325 |
0.0000 |
|
-0.6339 |
0.0000 |
-0.0139 |
H3 |
0.5222 |
1.3831 |
0.8100 |
|
1.4060 |
0.8100 |
0.4570 |
H4 |
0.5222 |
1.3831 |
-0.8100 |
|
1.4060 |
-0.8100 |
0.4570 |
Atom - Atom Distances (Å)
|
N1 |
Cl2 |
H3 |
H4 |
N1 |
| 1.7734 |
1.0173 |
1.0173 |
Cl2 |
1.7734 |
| 2.2448 |
2.2448 |
H3 |
1.0173 |
2.2448 |
| 1.6201 |
H4 |
1.0173 |
2.2448 |
1.6201 |
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Maximum atom distance is 2.2448Å
between atoms Cl2 and H3.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
Cl2 |
N1 |
H3 |
103.775 |
|
Cl2 |
N1 |
H4 |
103.775 |
H3 |
N1 |
H4 |
105.552 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.