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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
PBEPBE_cp/aug-cc-pVTZ
Point group is C2h
| Atom |
Internal |
| x (Å) |
y (Å) |
z (Å) |
| H1 |
0.6938 |
0.8363 |
0.0000 |
| N2 |
0.0000 |
1.5894 |
0.0000 |
| N3 |
0.0000 |
-1.5894 |
0.0000 |
| H4 |
0.1955 |
2.1703 |
0.8175 |
| H5 |
0.1955 |
2.1703 |
-0.8175 |
| H6 |
-0.6938 |
-0.8363 |
0.0000 |
| H7 |
-0.1955 |
-2.1703 |
-0.8175 |
| H8 |
-0.1955 |
-2.1703 |
0.8175 |
Atom - Atom Distances (Å)
| |
H1 |
N2 |
N3 |
H4 |
H5 |
H6 |
H7 |
H8 |
| H1 |
|
1.0240 |
2.5230 |
1.6420 |
1.6420 |
2.1733 |
3.2402 |
3.2402 |
| N2 |
1.0240 |
| 3.1789 |
1.0217 |
1.0217 |
2.5230 |
3.8526 |
3.8526 |
| N3 |
2.5230 |
3.1789 |
| 3.8526 |
3.8526 |
1.0240 |
1.0217 |
1.0217 |
| H4 |
1.6420 |
1.0217 |
3.8526 |
| 1.6350 |
3.2402 |
4.6548 |
4.3582 |
| H5 |
1.6420 |
1.0217 |
3.8526 |
1.6350 |
| 3.2402 |
4.3582 |
4.6548 |
| H6 |
2.1733 |
2.5230 |
1.0240 |
3.2402 |
3.2402 |
| 1.6420 |
1.6420 |
| H7 |
3.2402 |
3.8526 |
1.0217 |
4.6548 |
4.3582 |
1.6420 |
| 1.6350 |
| H8 |
3.2402 |
3.8526 |
1.0217 |
4.3582 |
4.6548 |
1.6420 |
1.6350 |
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Maximum atom distance is 4.6548Å
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.