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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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You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry
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Geometry for NH3NH3 (Ammonia Dimer)
1910171554
MP2/3-21G*
Point group is C2h
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| H1 |
0.6383 |
0.6948 |
0.0000 |
|
-0.0175 |
0.6381 |
0.6948 |
| N2 |
0.0000 |
1.4917 |
0.0000 |
|
0.0000 |
0.0000 |
1.4917 |
| N3 |
0.0000 |
-1.4917 |
0.0000 |
|
0.0000 |
0.0000 |
-1.4917 |
| H4 |
0.1274 |
2.0616 |
0.8360 |
|
0.8322 |
0.1503 |
2.0616 |
| H5 |
0.1274 |
2.0616 |
-0.8360 |
|
-0.8392 |
0.1045 |
2.0616 |
| H6 |
-0.6383 |
-0.6948 |
0.0000 |
|
0.0175 |
-0.6381 |
-0.6948 |
| H7 |
-0.1274 |
-2.0616 |
-0.8360 |
|
-0.8322 |
-0.1503 |
-2.0616 |
| H8 |
-0.1274 |
-2.0616 |
0.8360 |
|
0.8392 |
-0.1045 |
-2.0616 |
Atom - Atom Distances (Å)
| |
H1 |
N2 |
N3 |
H4 |
H5 |
H6 |
H7 |
H8 |
| H1 |
|
1.0210 |
2.2778 |
1.6816 |
1.6816 |
1.8870 |
2.9804 |
2.9804 |
| N2 |
1.0210 |
| 2.9835 |
1.0197 |
1.0197 |
2.2778 |
3.6525 |
3.6525 |
| N3 |
2.2778 |
2.9835 |
| 3.6525 |
3.6525 |
1.0210 |
1.0197 |
1.0197 |
| H4 |
1.6816 |
1.0197 |
3.6525 |
| 1.6720 |
2.9804 |
4.4565 |
4.1310 |
| H5 |
1.6816 |
1.0197 |
3.6525 |
1.6720 |
| 2.9804 |
4.1310 |
4.4565 |
| H6 |
1.8870 |
2.2778 |
1.0210 |
2.9804 |
2.9804 |
| 1.6816 |
1.6816 |
| H7 |
2.9804 |
3.6525 |
1.0197 |
4.4565 |
4.1310 |
1.6816 |
| 1.6720 |
| H8 |
2.9804 |
3.6525 |
1.0197 |
4.1310 |
4.4565 |
1.6816 |
1.6720 |
|
Maximum atom distance is 4.4565Å
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 |
110.979 |
|
H1 |
N2 |
H5 |
110.979 |
|
H1 |
H3 |
N6 |
54.968 |
|
H1 |
H3 |
H7 |
124.850 |
|
H1 |
H3 |
H8 |
124.850 |
|
N2 |
H1 |
H3 |
125.032 |
|
H4 |
N2 |
H5 |
110.135 |
|
N6 |
H3 |
H7 |
110.979 |
|
N6 |
H3 |
H8 |
110.979 |
|
H7 |
H3 |
H8 |
110.135 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.