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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
B1B95/6-31+G**
Point group is Cs
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
N1 |
0.0224 |
0.7934 |
0.0000 |
|
0.0747 |
0.7898 |
0.0224 |
H2 |
-0.9174 |
1.1913 |
0.0000 |
|
0.1122 |
1.1860 |
-0.9174 |
Cl3 |
0.0224 |
-0.1984 |
1.4446 |
|
1.4194 |
-0.3336 |
0.0224 |
Cl4 |
0.0224 |
-0.1984 |
-1.4446 |
|
-1.4568 |
-0.0614 |
0.0224 |
Atom - Atom Distances (Å)
|
N1 |
H2 |
Cl3 |
Cl4 |
N1 |
|
1.0205 |
1.7522 |
1.7522 |
H2 |
1.0205 |
| 2.2138 |
2.2138 |
Cl3 |
1.7522 |
2.2138 |
| 2.8891 |
Cl4 |
1.7522 |
2.2138 |
2.8891 |
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Maximum atom distance is 2.8891Å
between atoms Cl3 and Cl4.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
Cl3 |
N1 |
Cl4 |
111.059 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
H2 |
N1 |
Cl3 |
102.749 |
|
H2 |
N1 |
Cl4 |
102.749 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.