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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
MP2=FULL/3-21G*
Point group is Cs
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
N1 |
-0.0418 |
1.1556 |
0.0000 |
|
1.1526 |
0.0000 |
-0.0932 |
Cl2 |
-0.0418 |
-0.6421 |
0.0000 |
|
-0.6433 |
0.0000 |
-0.0132 |
H3 |
0.5017 |
1.4131 |
0.8354 |
|
1.4340 |
0.8354 |
0.4383 |
H4 |
0.5017 |
1.4131 |
-0.8354 |
|
1.4340 |
-0.8354 |
0.4383 |
Atom - Atom Distances (Å)
|
N1 |
Cl2 |
H3 |
H4 |
N1 |
| 1.7977 |
1.0293 |
1.0293 |
Cl2 |
1.7977 |
| 2.2841 |
2.2841 |
H3 |
1.0293 |
2.2841 |
| 1.6708 |
H4 |
1.0293 |
2.2841 |
1.6708 |
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Maximum atom distance is 2.2841Å
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 |
104.487 |
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Cl2 |
N1 |
H4 |
104.487 |
H3 |
N1 |
H4 |
108.498 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.