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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
B3LYP/aug-cc-pVDZ
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| H1 |
0.1698 |
0.6920 |
0.0000 |
|
0.6962 |
0.0000 |
0.1519 |
| N2 |
-0.0260 |
1.6877 |
0.0000 |
|
1.6865 |
0.0000 |
-0.0695 |
| N3 |
-0.0260 |
-1.5990 |
0.0000 |
|
-1.5992 |
0.0000 |
0.0152 |
| H4 |
0.3313 |
2.1397 |
0.8277 |
|
2.1476 |
0.8277 |
0.2760 |
| H5 |
0.3313 |
2.1397 |
-0.8277 |
|
2.1476 |
-0.8277 |
0.2760 |
| H6 |
-1.0249 |
-1.4474 |
0.0000 |
|
-1.4733 |
0.0000 |
-0.9872 |
| H7 |
0.2782 |
-2.0724 |
-0.8382 |
|
-2.0646 |
-0.8382 |
0.3315 |
| H8 |
0.2782 |
-2.0724 |
0.8382 |
|
-2.0646 |
0.8382 |
0.3315 |
Atom - Atom Distances (Å)
| |
H1 |
N2 |
N3 |
H4 |
H5 |
H6 |
H7 |
H8 |
| H1 |
|
1.0147 |
2.2994 |
1.6754 |
1.6754 |
2.4504 |
2.8908 |
2.8908 |
| N2 |
1.0147 |
| 3.2867 |
1.0085 |
1.0085 |
3.2903 |
3.8644 |
3.8644 |
| N3 |
2.2994 |
3.2867 |
| 3.8459 |
3.8459 |
1.0104 |
1.0096 |
1.0096 |
| H4 |
1.6754 |
1.0085 |
3.8459 |
| 1.6553 |
3.9232 |
4.5300 |
4.2125 |
| H5 |
1.6754 |
1.0085 |
3.8459 |
1.6553 |
| 3.9232 |
4.2125 |
4.5300 |
| H6 |
2.4504 |
3.2903 |
1.0104 |
3.9232 |
3.9232 |
| 1.6707 |
1.6707 |
| H7 |
2.8908 |
3.8644 |
1.0096 |
4.5300 |
4.2125 |
1.6707 |
| 1.6764 |
| H8 |
2.8908 |
3.8644 |
1.0096 |
4.2125 |
4.5300 |
1.6707 |
1.6764 |
|
Maximum atom distance is 4.5300Å
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 |
111.807 |
|
H1 |
N2 |
H5 |
111.807 |
|
H1 |
H3 |
N6 |
86.251 |
|
H1 |
H3 |
H7 |
116.206 |
|
H1 |
H3 |
H8 |
116.206 |
|
N2 |
H1 |
H3 |
163.993 |
|
H4 |
N2 |
H5 |
110.310 |
|
N6 |
H3 |
H7 |
111.609 |
|
N6 |
H3 |
H8 |
111.609 |
|
H7 |
H3 |
H8 |
112.249 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.