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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
HSEh1PBE/6-31G(2df,p)
Point group is C2h
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
H1 |
0.6754 |
0.7804 |
0.0000 |
|
-0.0206 |
0.6750 |
0.7804 |
N2 |
0.0000 |
1.5408 |
0.0000 |
|
0.0000 |
0.0000 |
1.5408 |
N3 |
0.0000 |
-1.5408 |
0.0000 |
|
0.0000 |
0.0000 |
-1.5408 |
H4 |
0.2157 |
2.1132 |
0.8092 |
|
0.8023 |
0.2402 |
2.1132 |
H5 |
0.2157 |
2.1132 |
-0.8092 |
|
-0.8154 |
0.1909 |
2.1132 |
H6 |
-0.6754 |
-0.7804 |
0.0000 |
|
0.0206 |
-0.6750 |
-0.7804 |
H7 |
-0.2157 |
-2.1132 |
-0.8092 |
|
-0.8023 |
-0.2402 |
-2.1132 |
H8 |
-0.2157 |
-2.1132 |
0.8092 |
|
0.8154 |
-0.1909 |
-2.1132 |
Atom - Atom Distances (Å)
|
H1 |
N2 |
N3 |
H4 |
H5 |
H6 |
H7 |
H8 |
H1 |
|
1.0170 |
2.4175 |
1.6256 |
1.6256 |
2.0641 |
3.1339 |
3.1339 |
N2 |
1.0170 |
| 3.0816 |
1.0144 |
1.0144 |
2.4175 |
3.7487 |
3.7487 |
N3 |
2.4175 |
3.0816 |
| 3.7487 |
3.7487 |
1.0170 |
1.0144 |
1.0144 |
H4 |
1.6256 |
1.0144 |
3.7487 |
| 1.6185 |
3.1339 |
4.5462 |
4.2483 |
H5 |
1.6256 |
1.0144 |
3.7487 |
1.6185 |
| 3.1339 |
4.2483 |
4.5462 |
H6 |
2.0641 |
2.4175 |
1.0170 |
3.1339 |
3.1339 |
| 1.6256 |
1.6256 |
H7 |
3.1339 |
3.7487 |
1.0144 |
4.5462 |
4.2483 |
1.6256 |
| 1.6185 |
H8 |
3.1339 |
3.7487 |
1.0144 |
4.2483 |
4.5462 |
1.6256 |
1.6185 |
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Maximum atom distance is 4.5462Å
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 |
106.302 |
|
H1 |
N2 |
H5 |
106.302 |
H1 |
H3 |
N6 |
57.832 |
|
H1 |
H3 |
H7 |
126.954 |
H1 |
H3 |
H8 |
126.954 |
|
N2 |
H1 |
H3 |
122.168 |
H4 |
N2 |
H5 |
105.833 |
|
N6 |
H3 |
H7 |
106.302 |
N6 |
H3 |
H8 |
106.302 |
|
H7 |
H3 |
H8 |
105.833 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.