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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
HF_cp/aug-cc-pVTZ
Point group is C2h
| Atom |
Internal |
| x (Å) |
y (Å) |
z (Å) |
| H1 |
0.6752 |
0.9753 |
0.0000 |
| N2 |
0.0000 |
1.7124 |
0.0000 |
| N3 |
0.0000 |
-1.7124 |
0.0000 |
| H4 |
0.1565 |
2.2789 |
0.8074 |
| H5 |
0.1565 |
2.2789 |
-0.8074 |
| H6 |
-0.6752 |
-0.9753 |
0.0000 |
| H7 |
-0.1565 |
-2.2789 |
-0.8074 |
| H8 |
-0.1565 |
-2.2789 |
0.8074 |
Atom - Atom Distances (Å)
| |
H1 |
N2 |
N3 |
H4 |
H5 |
H6 |
H7 |
H8 |
| H1 |
|
0.9996 |
2.7712 |
1.6188 |
1.6188 |
2.3724 |
3.4545 |
3.4545 |
| N2 |
0.9996 |
| 3.4249 |
0.9987 |
0.9987 |
2.7712 |
4.0752 |
4.0752 |
| N3 |
2.7712 |
3.4249 |
| 4.0752 |
4.0752 |
0.9996 |
0.9987 |
0.9987 |
| H4 |
1.6188 |
0.9987 |
4.0752 |
| 1.6149 |
3.4545 |
4.8456 |
4.5686 |
| H5 |
1.6188 |
0.9987 |
4.0752 |
1.6149 |
| 3.4545 |
4.5686 |
4.8456 |
| H6 |
2.3724 |
2.7712 |
0.9996 |
3.4545 |
3.4545 |
| 1.6188 |
1.6188 |
| H7 |
3.4545 |
4.0752 |
0.9987 |
4.8456 |
4.5686 |
1.6188 |
| 1.6149 |
| H8 |
3.4545 |
4.0752 |
0.9987 |
4.5686 |
4.8456 |
1.6188 |
1.6149 |
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Maximum atom distance is 4.8456Å
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.