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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
B3LYPultrafine/6-31G*
Point group is C3v
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
N1 |
0.0000 |
0.0000 |
-1.8608 |
|
-1.8608 |
0.0000 |
0.0000 |
Cl2 |
0.0000 |
0.0000 |
1.1714 |
|
1.1714 |
0.0000 |
0.0000 |
H3 |
0.0000 |
0.9493 |
-2.2301 |
|
-2.2301 |
0.9310 |
-0.1858 |
H4 |
0.8221 |
-0.4747 |
-2.2301 |
|
-2.2301 |
-0.3045 |
0.8992 |
H5 |
-0.8221 |
-0.4747 |
-2.2301 |
|
-2.2301 |
-0.6264 |
-0.7133 |
H6 |
0.0000 |
0.0000 |
-0.1970 |
|
-0.1970 |
0.0000 |
0.0000 |
Atom - Atom Distances (Å)
|
N1 |
Cl2 |
H3 |
H4 |
H5 |
H6 |
N1 |
| 3.0322 |
1.0186 |
1.0186 |
1.0186 |
1.6638 |
Cl2 |
3.0322 |
| 3.5315 |
3.5315 |
3.5315 |
1.3684 |
H3 |
1.0186 |
3.5315 |
| 1.6443 |
1.6443 |
2.2438 |
H4 |
1.0186 |
3.5315 |
1.6443 |
| 1.6443 |
2.2438 |
H5 |
1.0186 |
3.5315 |
1.6443 |
1.6443 |
| 2.2438 |
H6 |
1.6638 |
1.3684 |
2.2438 |
2.2438 |
2.2438 |
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Maximum atom distance is 3.5315Å
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 |
107.630 |
H3 |
N1 |
H5 |
107.630 |
|
H3 |
N1 |
H6 |
111.255 |
H4 |
N1 |
H5 |
107.630 |
|
H4 |
N1 |
H6 |
111.255 |
H5 |
N1 |
H6 |
111.255 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.