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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 NH3NH3 (Ammonia Dimer)
1910171554
PBEPBEultrafine/aug-cc-pVTZ
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| H1 |
0.1702 |
0.6862 |
0.0000 |
|
0.6905 |
0.0000 |
0.1519 |
| N2 |
-0.0264 |
1.6850 |
0.0000 |
|
1.6837 |
0.0000 |
-0.0712 |
| N3 |
-0.0264 |
-1.5961 |
0.0000 |
|
-1.5962 |
0.0000 |
0.0161 |
| H4 |
0.3345 |
2.1370 |
0.8293 |
|
2.1451 |
0.8293 |
0.2776 |
| H5 |
0.3345 |
2.1370 |
-0.8293 |
|
2.1451 |
-0.8293 |
0.2776 |
| H6 |
-1.0277 |
-1.4420 |
0.0000 |
|
-1.4689 |
0.0000 |
-0.9890 |
| H7 |
0.2788 |
-2.0702 |
-0.8406 |
|
-2.0621 |
-0.8406 |
0.3337 |
| H8 |
0.2788 |
-2.0702 |
0.8406 |
|
-2.0621 |
0.8406 |
0.3337 |
Atom - Atom Distances (Å)
| |
H1 |
N2 |
N3 |
H4 |
H5 |
H6 |
H7 |
H8 |
| H1 |
|
1.0179 |
2.2908 |
1.6791 |
1.6791 |
2.4422 |
2.8839 |
2.8839 |
| N2 |
1.0179 |
| 3.2810 |
1.0111 |
1.0111 |
3.2834 |
3.8602 |
3.8602 |
| N3 |
2.2908 |
3.2810 |
| 3.8410 |
3.8410 |
1.0131 |
1.0122 |
1.0122 |
| H4 |
1.6791 |
1.0111 |
3.8410 |
| 1.6585 |
3.9182 |
4.5268 |
4.2076 |
| H5 |
1.6791 |
1.0111 |
3.8410 |
1.6585 |
| 3.9182 |
4.2076 |
4.5268 |
| H6 |
2.4422 |
3.2834 |
1.0131 |
3.9182 |
3.9182 |
| 1.6757 |
1.6757 |
| H7 |
2.8839 |
3.8602 |
1.0122 |
4.5268 |
4.2076 |
1.6757 |
| 1.6813 |
| H8 |
2.8839 |
3.8602 |
1.0122 |
4.2076 |
4.5268 |
1.6757 |
1.6813 |
|
Maximum atom distance is 4.5268Å
between atoms H4 and H7.
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 |
|
H1 |
N2 |
H4 |
111.699 |
|
H1 |
N2 |
H5 |
111.699 |
|
H1 |
H3 |
N6 |
86.177 |
|
H1 |
H3 |
H7 |
116.157 |
|
H1 |
H3 |
H8 |
116.157 |
|
N2 |
H1 |
H3 |
163.945 |
|
H4 |
N2 |
H5 |
110.207 |
|
N6 |
H3 |
H7 |
111.665 |
|
N6 |
H3 |
H8 |
111.665 |
|
H7 |
H3 |
H8 |
112.295 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.