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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
PBEPBEultrafine/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 |
0.1355 |
0.6827 |
0.0000 |
|
-0.0043 |
0.1354 |
0.6827 |
N2 |
-0.0363 |
1.6966 |
0.0000 |
|
0.0012 |
-0.0363 |
1.6966 |
N3 |
-0.0363 |
-1.5627 |
0.0000 |
|
0.0012 |
-0.0363 |
-1.5627 |
H4 |
0.4458 |
2.0775 |
0.8164 |
|
0.8017 |
0.4716 |
2.0775 |
H5 |
0.4458 |
2.0775 |
-0.8164 |
|
-0.8302 |
0.4195 |
2.0775 |
H6 |
-1.0578 |
-1.5912 |
0.0000 |
|
0.0338 |
-1.0573 |
-1.5912 |
H7 |
0.2696 |
-2.0918 |
-0.8186 |
|
-0.8268 |
0.2433 |
-2.0918 |
H8 |
0.2696 |
-2.0918 |
0.8186 |
|
0.8096 |
0.2956 |
-2.0918 |
Atom - Atom Distances (Å)
|
H1 |
N2 |
N3 |
H4 |
H5 |
H6 |
H7 |
H8 |
H1 |
|
1.0284 |
2.2519 |
1.6457 |
1.6457 |
2.5680 |
2.8958 |
2.8958 |
N2 |
1.0284 |
| 3.2593 |
1.0217 |
1.0217 |
3.4428 |
3.8879 |
3.8879 |
N3 |
2.2519 |
3.2593 |
| 3.7617 |
3.7617 |
1.0219 |
1.0216 |
1.0216 |
H4 |
1.6457 |
1.0217 |
3.7617 |
| 1.6327 |
4.0480 |
4.4819 |
4.1731 |
H5 |
1.6457 |
1.0217 |
3.7617 |
1.6327 |
| 4.0480 |
4.1731 |
4.4819 |
H6 |
2.5680 |
3.4428 |
1.0219 |
4.0480 |
4.0480 |
| 1.6379 |
1.6379 |
H7 |
2.8958 |
3.8879 |
1.0216 |
4.4819 |
4.1731 |
1.6379 |
| 1.6372 |
H8 |
2.8958 |
3.8879 |
1.0216 |
4.1731 |
4.4819 |
1.6379 |
1.6372 |
|
Maximum atom distance is 4.4819Å
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 |
106.783 |
|
H1 |
N2 |
H5 |
106.783 |
H1 |
H3 |
N6 |
95.972 |
|
H1 |
H3 |
H7 |
119.576 |
H1 |
H3 |
H8 |
119.576 |
|
N2 |
H1 |
H3 |
166.008 |
H4 |
N2 |
H5 |
106.067 |
|
N6 |
H3 |
H7 |
106.551 |
N6 |
H3 |
H8 |
106.551 |
|
H7 |
H3 |
H8 |
106.512 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.