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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/6-31G
Point group is C2h
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| H1 |
0.6360 |
0.6983 |
0.0000 |
|
-0.0173 |
0.6358 |
0.6983 |
| N2 |
0.0000 |
1.4996 |
0.0000 |
|
0.0000 |
0.0000 |
1.4996 |
| N3 |
0.0000 |
-1.4996 |
0.0000 |
|
0.0000 |
0.0000 |
-1.4996 |
| H4 |
0.0268 |
2.0567 |
0.8507 |
|
0.8497 |
0.0500 |
2.0567 |
| H5 |
0.0268 |
2.0567 |
-0.8507 |
|
-0.8512 |
0.0037 |
2.0567 |
| H6 |
-0.6360 |
-0.6983 |
0.0000 |
|
0.0173 |
-0.6358 |
-0.6983 |
| H7 |
-0.0268 |
-2.0567 |
-0.8507 |
|
-0.8497 |
-0.0500 |
-2.0567 |
| H8 |
-0.0268 |
-2.0567 |
0.8507 |
|
0.8512 |
-0.0037 |
-2.0567 |
Atom - Atom Distances (Å)
| |
H1 |
N2 |
N3 |
H4 |
H5 |
H6 |
H7 |
H8 |
| H1 |
|
1.0230 |
2.2880 |
1.7147 |
1.7147 |
1.8891 |
2.9586 |
2.9586 |
| N2 |
1.0230 |
| 2.9991 |
1.0173 |
1.0173 |
2.2880 |
3.6567 |
3.6567 |
| N3 |
2.2880 |
2.9991 |
| 3.6567 |
3.6567 |
1.0230 |
1.0173 |
1.0173 |
| H4 |
1.7147 |
1.0173 |
3.6567 |
| 1.7015 |
2.9586 |
4.4518 |
4.1138 |
| H5 |
1.7147 |
1.0173 |
3.6567 |
1.7015 |
| 2.9586 |
4.1138 |
4.4518 |
| H6 |
1.8891 |
2.2880 |
1.0230 |
2.9586 |
2.9586 |
| 1.7147 |
1.7147 |
| H7 |
2.9586 |
3.6567 |
1.0173 |
4.4518 |
4.1138 |
1.7147 |
| 1.7015 |
| H8 |
2.9586 |
3.6567 |
1.0173 |
4.1138 |
4.4518 |
1.7147 |
1.7015 |
|
Maximum atom distance is 4.4518Å
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 |
114.367 |
|
H1 |
N2 |
H5 |
114.367 |
|
H1 |
H3 |
N6 |
54.580 |
|
H1 |
H3 |
H7 |
122.238 |
|
H1 |
H3 |
H8 |
122.238 |
|
N2 |
H1 |
H3 |
125.420 |
|
H4 |
N2 |
H5 |
113.496 |
|
N6 |
H3 |
H7 |
114.367 |
|
N6 |
H3 |
H8 |
114.367 |
|
H7 |
H3 |
H8 |
113.496 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.