return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry

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
Maximum atom distance is 2.8926Å between atoms Cl3 and Cl4.
picture of dichloroamine
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
Cl3 N1 Cl4 110.899
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.