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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_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 |
0.1560 |
0.7176 |
0.0000 |
|
-0.0040 |
0.1560 |
0.7176 |
| N2 |
-0.0330 |
1.7176 |
0.0000 |
|
0.0008 |
-0.0330 |
1.7176 |
| N3 |
-0.0330 |
-1.5940 |
0.0000 |
|
0.0008 |
-0.0330 |
-1.5940 |
| H4 |
0.4209 |
2.1151 |
0.8140 |
|
0.8030 |
0.4415 |
2.1151 |
| H5 |
0.4209 |
2.1151 |
-0.8140 |
|
-0.8244 |
0.4000 |
2.1151 |
| H6 |
-1.0463 |
-1.5697 |
0.0000 |
|
0.0267 |
-1.0459 |
-1.5697 |
| H7 |
0.2552 |
-2.1215 |
-0.8157 |
|
-0.8219 |
0.2343 |
-2.1215 |
| H8 |
0.2552 |
-2.1215 |
0.8157 |
|
0.8089 |
0.2759 |
-2.1215 |
Atom - Atom Distances (Å)
| |
H1 |
N2 |
N3 |
H4 |
H5 |
H6 |
H7 |
H8 |
| H1 |
|
1.0177 |
2.3194 |
1.6388 |
1.6388 |
2.5840 |
2.9556 |
2.9556 |
| N2 |
1.0177 |
| 3.3117 |
1.0132 |
1.0132 |
3.4399 |
3.9354 |
3.9354 |
| N3 |
2.3194 |
3.3117 |
| 3.8244 |
3.8244 |
1.0136 |
1.0132 |
1.0132 |
| H4 |
1.6388 |
1.0132 |
3.8244 |
| 1.6279 |
4.0488 |
4.5423 |
4.2399 |
| H5 |
1.6388 |
1.0132 |
3.8244 |
1.6279 |
| 4.0488 |
4.2399 |
4.5423 |
| H6 |
2.5840 |
3.4399 |
1.0136 |
4.0488 |
4.0488 |
| 1.6321 |
1.6321 |
| H7 |
2.9556 |
3.9354 |
1.0132 |
4.5423 |
4.2399 |
1.6321 |
| 1.6314 |
| H8 |
2.9556 |
3.9354 |
1.0132 |
4.2399 |
4.5423 |
1.6321 |
1.6314 |
|
Maximum atom distance is 4.5423Å
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 |
107.596 |
|
H1 |
N2 |
H5 |
107.596 |
|
H1 |
H3 |
N6 |
93.297 |
|
H1 |
H3 |
H7 |
119.714 |
|
H1 |
H3 |
H8 |
119.714 |
|
N2 |
H1 |
H3 |
164.622 |
|
H4 |
N2 |
H5 |
106.906 |
|
N6 |
H3 |
H7 |
107.270 |
|
N6 |
H3 |
H8 |
107.270 |
|
H7 |
H3 |
H8 |
107.227 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.