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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
B3LYPultrafine_cp/aug-cc-pVTZ
Point group is C2h
| Atom |
Internal |
| x (Å) |
y (Å) |
z (Å) |
| H1 |
0.6847 |
0.8682 |
0.0000 |
| N2 |
0.0000 |
1.6171 |
0.0000 |
| N3 |
0.0000 |
-1.6171 |
0.0000 |
| H4 |
0.1766 |
2.1926 |
0.8149 |
| H5 |
0.1766 |
2.1926 |
-0.8149 |
| H6 |
-0.6847 |
-0.8682 |
0.0000 |
| H7 |
-0.1766 |
-2.1926 |
-0.8149 |
| H8 |
-0.1766 |
-2.1926 |
0.8149 |
Atom - Atom Distances (Å)
| |
H1 |
N2 |
N3 |
H4 |
H5 |
H6 |
H7 |
H8 |
| H1 |
|
1.0147 |
2.5780 |
1.6359 |
1.6359 |
2.2115 |
3.2824 |
3.2824 |
| N2 |
1.0147 |
| 3.2343 |
1.0131 |
1.0131 |
2.5780 |
3.8999 |
3.8999 |
| N3 |
2.5780 |
3.2343 |
| 3.8999 |
3.8999 |
1.0147 |
1.0131 |
1.0131 |
| H4 |
1.6359 |
1.0131 |
3.8999 |
| 1.6299 |
3.2824 |
4.6915 |
4.3993 |
| H5 |
1.6359 |
1.0131 |
3.8999 |
1.6299 |
| 3.2824 |
4.3993 |
4.6915 |
| H6 |
2.2115 |
2.5780 |
1.0147 |
3.2824 |
3.2824 |
| 1.6359 |
1.6359 |
| H7 |
3.2824 |
3.8999 |
1.0131 |
4.6915 |
4.3993 |
1.6359 |
| 1.6299 |
| H8 |
3.2824 |
3.8999 |
1.0131 |
4.3993 |
4.6915 |
1.6359 |
1.6299 |
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Maximum atom distance is 4.6915Å
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 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.