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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
B3LYPultrafine_cp/6-311+G(3df,2pd)
Point group is Cs
| Atom |
Internal |
| x (Å) |
y (Å) |
z (Å) |
| H1 |
0.1530 |
0.7174 |
0.0000 |
| N2 |
-0.0331 |
1.7183 |
0.0000 |
| N3 |
-0.0331 |
-1.5945 |
0.0000 |
| H4 |
0.4211 |
2.1150 |
0.8143 |
| H5 |
0.4211 |
2.1150 |
-0.8143 |
| H6 |
-1.0466 |
-1.5729 |
0.0000 |
| H7 |
0.2574 |
-2.1206 |
-0.8159 |
| H8 |
0.2574 |
-2.1206 |
0.8159 |
Atom - Atom Distances (Å)
| |
H1 |
N2 |
N3 |
H4 |
H5 |
H6 |
H7 |
H8 |
| H1 |
|
1.0180 |
2.3193 |
1.6396 |
1.6396 |
2.5854 |
2.9547 |
2.9547 |
| N2 |
1.0180 |
| 3.3127 |
1.0132 |
1.0132 |
3.4436 |
3.9353 |
3.9353 |
| N3 |
2.3193 |
3.3127 |
| 3.8248 |
3.8248 |
1.0137 |
1.0133 |
1.0133 |
| H4 |
1.6396 |
1.0132 |
3.8248 |
| 1.6285 |
4.0518 |
4.5414 |
4.2387 |
| H5 |
1.6396 |
1.0132 |
3.8248 |
1.6285 |
| 4.0518 |
4.2387 |
4.5414 |
| H6 |
2.5854 |
3.4436 |
1.0137 |
4.0518 |
4.0518 |
| 1.6328 |
1.6328 |
| H7 |
2.9547 |
3.9353 |
1.0133 |
4.5414 |
4.2387 |
1.6328 |
| 1.6318 |
| H8 |
2.9547 |
3.9353 |
1.0133 |
4.2387 |
4.5414 |
1.6328 |
1.6318 |
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Maximum atom distance is 4.5414Å
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.