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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_cp_opt/aug-cc-pVTZ
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| H1 |
0.1499 |
0.6830 |
0.0000 |
|
0.6868 |
0.0000 |
0.1316 |
| N2 |
-0.0357 |
1.6946 |
0.0000 |
|
1.6931 |
0.0000 |
-0.0807 |
| N3 |
-0.0357 |
-1.5627 |
0.0000 |
|
-1.5631 |
0.0000 |
0.0059 |
| H4 |
0.4427 |
2.0814 |
0.8161 |
|
2.0924 |
0.8161 |
0.3872 |
| H5 |
0.4427 |
2.0814 |
-0.8161 |
|
2.0924 |
-0.8161 |
0.3872 |
| H6 |
-1.0576 |
-1.5743 |
0.0000 |
|
-1.6019 |
0.0000 |
-1.0154 |
| H7 |
0.2608 |
-2.0976 |
-0.8185 |
|
-2.0899 |
-0.8185 |
0.3165 |
| H8 |
0.2608 |
-2.0976 |
0.8185 |
|
-2.0899 |
0.8185 |
0.3165 |
Atom - Atom Distances (Å)
| |
H1 |
N2 |
N3 |
H4 |
H5 |
H6 |
H7 |
H8 |
| H1 |
|
1.0285 |
2.2534 |
1.6453 |
1.6453 |
2.5600 |
2.9007 |
2.9007 |
| N2 |
1.0285 |
| 3.2573 |
1.0219 |
1.0219 |
3.4250 |
3.8908 |
3.8908 |
| N3 |
2.2534 |
3.2573 |
| 3.7649 |
3.7649 |
1.0220 |
1.0217 |
1.0217 |
| H4 |
1.6453 |
1.0219 |
3.7649 |
| 1.6321 |
4.0350 |
4.4909 |
4.1829 |
| H5 |
1.6453 |
1.0219 |
3.7649 |
1.6321 |
| 4.0350 |
4.1829 |
4.4909 |
| H6 |
2.5600 |
3.4250 |
1.0220 |
4.0350 |
4.0350 |
| 1.6377 |
1.6377 |
| H7 |
2.9007 |
3.8908 |
1.0217 |
4.4909 |
4.1829 |
1.6377 |
| 1.6370 |
| H8 |
2.9007 |
3.8908 |
1.0217 |
4.1829 |
4.4909 |
1.6377 |
1.6370 |
|
Maximum atom distance is 4.4909Å
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 |
106.727 |
|
H1 |
N2 |
H5 |
106.727 |
|
H1 |
H3 |
N6 |
95.372 |
|
H1 |
H3 |
H7 |
119.856 |
|
H1 |
H3 |
H8 |
119.856 |
|
N2 |
H1 |
H3 |
164.885 |
|
H4 |
N2 |
H5 |
105.983 |
|
N6 |
H3 |
H7 |
106.510 |
|
N6 |
H3 |
H8 |
106.510 |
|
H7 |
H3 |
H8 |
106.474 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.