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

B2PLYP/Def2TZVPP


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
N1 0.0225 0.8018 0.0000   0.0000 0.7964 0.0961
H2 -0.9239 1.1780 0.0000   0.0000 1.2579 -0.8119
Cl3 0.0225 -0.1997 1.4420   1.4420 -0.2010 0.0041
Cl4 0.0225 -0.1997 -1.4420   -1.4420 -0.2010 0.0041
Atom - Atom Distances (Å)
  N1 H2 Cl3 Cl4
N1 1.0185 1.7557 1.7557
H2 1.0185 2.2076 2.2076
Cl3 1.7557 2.2076 2.8841
Cl4 1.7557 2.2076 2.8841
Maximum atom distance is 2.8841Å 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 110.437
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
H2 N1 Cl3 102.164 H2 N1 Cl4 102.164

For information on specific bond angles or dihedrals see the geometry comparison page in section Comparisons > Geometry > Bonds, angles.