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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
PBEPBE/6-311+G(3df,2pd)
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| H1 |
0.1326 |
0.6776 |
0.0000 |
|
-0.0046 |
0.1325 |
0.6776 |
| N2 |
-0.0363 |
1.6922 |
0.0000 |
|
0.0012 |
-0.0363 |
1.6922 |
| N3 |
-0.0363 |
-1.5582 |
0.0000 |
|
0.0012 |
-0.0363 |
-1.5582 |
| H4 |
0.4469 |
2.0718 |
0.8163 |
|
0.8005 |
0.4747 |
2.0718 |
| H5 |
0.4469 |
2.0718 |
-0.8163 |
|
-0.8312 |
0.4186 |
2.0718 |
| H6 |
-1.0578 |
-1.5857 |
0.0000 |
|
0.0364 |
-1.0571 |
-1.5857 |
| H7 |
0.2698 |
-2.0868 |
-0.8188 |
|
-0.8276 |
0.2414 |
-2.0868 |
| H8 |
0.2698 |
-2.0868 |
0.8188 |
|
0.8090 |
0.2978 |
-2.0868 |
Atom - Atom Distances (Å)
| |
H1 |
N2 |
N3 |
H4 |
H5 |
H6 |
H7 |
H8 |
| H1 |
|
1.0286 |
2.2422 |
1.6459 |
1.6459 |
2.5572 |
2.8864 |
2.8864 |
| N2 |
1.0286 |
| 3.2505 |
1.0218 |
1.0218 |
3.4334 |
3.8788 |
3.8788 |
| N3 |
2.2422 |
3.2505 |
| 3.7520 |
3.7520 |
1.0218 |
1.0215 |
1.0215 |
| H4 |
1.6459 |
1.0218 |
3.7520 |
| 1.6327 |
4.0383 |
4.4720 |
4.1624 |
| H5 |
1.6459 |
1.0218 |
3.7520 |
1.6327 |
| 4.0383 |
4.1624 |
4.4720 |
| H6 |
2.5572 |
3.4334 |
1.0218 |
4.0383 |
4.0383 |
| 1.6382 |
1.6382 |
| H7 |
2.8864 |
3.8788 |
1.0215 |
4.4720 |
4.1624 |
1.6382 |
| 1.6376 |
| H8 |
2.8864 |
3.8788 |
1.0215 |
4.1624 |
4.4720 |
1.6382 |
1.6376 |
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Maximum atom distance is 4.4720Å
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 |
106.786 |
|
H1 |
N2 |
H5 |
106.786 |
|
H1 |
H3 |
N6 |
95.859 |
|
H1 |
H3 |
H7 |
119.563 |
|
H1 |
H3 |
H8 |
119.563 |
|
N2 |
H1 |
H3 |
166.229 |
|
H4 |
N2 |
H5 |
106.062 |
|
N6 |
H3 |
H7 |
106.595 |
|
N6 |
H3 |
H8 |
106.595 |
|
H7 |
H3 |
H8 |
106.559 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.