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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 NH4Cl (Ammonium chloride)
1A1 C3V
1910171554
InChI=1S/ClH.H3N/h1H;1H3 INChIKey=NLXLAEXVIDQMFP-UHFFFAOYSA-N
B2PLYP/6-311+G(3df,2p)
Point group is C3v
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
N1 |
0.0000 |
0.0000 |
-1.9069 |
|
-1.9069 |
0.0000 |
0.0000 |
Cl2 |
0.0000 |
0.0000 |
1.1939 |
|
1.1939 |
0.0000 |
0.0000 |
H3 |
0.0000 |
0.9443 |
-2.2713 |
|
-2.2713 |
-0.1881 |
0.9254 |
H4 |
0.8178 |
-0.4722 |
-2.2713 |
|
-2.2713 |
0.8955 |
-0.2998 |
H5 |
-0.8178 |
-0.4722 |
-2.2713 |
|
-2.2713 |
-0.7074 |
-0.6256 |
H6 |
0.0000 |
0.0000 |
-0.1333 |
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-0.1333 |
0.0000 |
0.0000 |
Atom - Atom Distances (Å)
|
N1 |
Cl2 |
H3 |
H4 |
H5 |
H6 |
N1 |
| 3.1008 |
1.0122 |
1.0122 |
1.0122 |
1.7736 |
Cl2 |
3.1008 |
| 3.5915 |
3.5915 |
3.5915 |
1.3272 |
H3 |
1.0122 |
3.5915 |
| 1.6356 |
1.6356 |
2.3372 |
H4 |
1.0122 |
3.5915 |
1.6356 |
| 1.6356 |
2.3372 |
H5 |
1.0122 |
3.5915 |
1.6356 |
1.6356 |
| 2.3372 |
H6 |
1.7736 |
1.3272 |
2.3372 |
2.3372 |
2.3372 |
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Maximum atom distance is 3.5915Å
between atoms Cl2 and H4.
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 |
N1 |
H6 |
Cl2 |
180.000 |
|
H3 |
N1 |
H4 |
107.798 |
H3 |
N1 |
H5 |
107.798 |
|
H3 |
N1 |
H6 |
111.097 |
H4 |
N1 |
H5 |
107.798 |
|
H4 |
N1 |
H6 |
111.097 |
H5 |
N1 |
H6 |
111.097 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.