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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
PBEPBE/3-21G*
Point group is C3v
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
N1 |
0.0000 |
0.0000 |
-1.7694 |
|
-1.7694 |
0.0000 |
0.0000 |
Cl2 |
0.0000 |
0.0000 |
1.1200 |
|
1.1200 |
0.0000 |
0.0000 |
H3 |
0.0000 |
0.9815 |
-2.0930 |
|
-2.0930 |
0.9815 |
0.0000 |
H4 |
0.8500 |
-0.4908 |
-2.0930 |
|
-2.0930 |
-0.4908 |
0.8500 |
H5 |
-0.8500 |
-0.4908 |
-2.0930 |
|
-2.0930 |
-0.4908 |
-0.8500 |
H6 |
0.0000 |
0.0000 |
-0.3751 |
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-0.3751 |
0.0000 |
0.0000 |
Atom - Atom Distances (Å)
|
N1 |
Cl2 |
H3 |
H4 |
H5 |
H6 |
N1 |
| 2.8893 |
1.0335 |
1.0335 |
1.0335 |
1.3943 |
Cl2 |
2.8893 |
| 3.3596 |
3.3596 |
3.3596 |
1.4951 |
H3 |
1.0335 |
3.3596 |
| 1.7000 |
1.7000 |
1.9785 |
H4 |
1.0335 |
3.3596 |
1.7000 |
| 1.7000 |
1.9785 |
H5 |
1.0335 |
3.3596 |
1.7000 |
1.7000 |
| 1.9785 |
H6 |
1.3943 |
1.4951 |
1.9785 |
1.9785 |
1.9785 |
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Maximum atom distance is 3.3596Å
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 |
N1 |
H6 |
Cl2 |
180.000 |
|
H3 |
N1 |
H4 |
110.665 |
H3 |
N1 |
H5 |
110.665 |
|
H3 |
N1 |
H6 |
108.250 |
H4 |
N1 |
H5 |
110.665 |
|
H4 |
N1 |
H6 |
108.250 |
H5 |
N1 |
H6 |
108.250 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.