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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/STO-3G
Point group is C3v
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| N1 |
0.0000 |
0.0000 |
-1.7502 |
|
-1.7502 |
0.0000 |
0.0000 |
| Cl2 |
0.0000 |
0.0000 |
1.1218 |
|
1.1218 |
0.0000 |
0.0000 |
| H3 |
0.0000 |
0.9780 |
-2.1574 |
|
-2.1574 |
-0.1913 |
0.9591 |
| H4 |
0.8469 |
-0.4890 |
-2.1574 |
|
-2.1574 |
0.9262 |
-0.3139 |
| H5 |
-0.8469 |
-0.4890 |
-2.1574 |
|
-2.1574 |
-0.7349 |
-0.6452 |
| H6 |
0.0000 |
0.0000 |
-0.3471 |
|
-0.3471 |
0.0000 |
0.0000 |
Atom - Atom Distances (Å)
| |
N1 |
Cl2 |
H3 |
H4 |
H5 |
H6 |
| N1 |
| 2.8720 |
1.0593 |
1.0593 |
1.0593 |
1.4031 |
| Cl2 |
2.8720 |
| 3.4220 |
3.4220 |
3.4220 |
1.4689 |
| H3 |
1.0593 |
3.4220 |
| 1.6939 |
1.6939 |
2.0576 |
| H4 |
1.0593 |
3.4220 |
1.6939 |
| 1.6939 |
2.0576 |
| H5 |
1.0593 |
3.4220 |
1.6939 |
1.6939 |
| 2.0576 |
| H6 |
1.4031 |
1.4689 |
2.0576 |
2.0576 |
2.0576 |
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Maximum atom distance is 3.4220Å
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 |
106.162 |
|
H3 |
N1 |
H5 |
106.162 |
|
H3 |
N1 |
H6 |
112.607 |
|
H4 |
N1 |
H5 |
106.162 |
|
H4 |
N1 |
H6 |
112.607 |
|
H5 |
N1 |
H6 |
112.607 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.