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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
HF_cp_opt/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 |
0.1992 |
0.8355 |
0.0000 |
|
0.8400 |
0.0000 |
0.1796 |
| N2 |
-0.0267 |
1.8103 |
0.0000 |
|
1.8091 |
0.0000 |
-0.0691 |
| N3 |
-0.0267 |
-1.7028 |
0.0000 |
|
-1.7030 |
0.0000 |
0.0132 |
| H4 |
0.3878 |
2.2277 |
0.8070 |
|
2.2362 |
0.8070 |
0.3356 |
| H5 |
0.3878 |
2.2277 |
-0.8070 |
|
2.2362 |
-0.8070 |
0.3356 |
| H6 |
-1.0157 |
-1.5600 |
0.0000 |
|
-1.5833 |
0.0000 |
-0.9789 |
| H7 |
0.2074 |
-2.2415 |
-0.8079 |
|
-2.2361 |
-0.8079 |
0.2598 |
| H8 |
0.2074 |
-2.2415 |
0.8079 |
|
-2.2361 |
0.8079 |
0.2598 |
Atom - Atom Distances (Å)
| |
H1 |
N2 |
N3 |
H4 |
H5 |
H6 |
H7 |
H8 |
| H1 |
|
1.0006 |
2.5484 |
1.6202 |
1.6202 |
2.6860 |
3.1814 |
3.1814 |
| N2 |
1.0006 |
| 3.5131 |
0.9987 |
0.9987 |
3.5123 |
4.1382 |
4.1382 |
| N3 |
2.5484 |
3.5131 |
| 4.0339 |
4.0339 |
0.9993 |
0.9988 |
0.9988 |
| H4 |
1.6202 |
0.9987 |
4.0339 |
| 1.6140 |
4.1192 |
4.7555 |
4.4729 |
| H5 |
1.6202 |
0.9987 |
4.0339 |
1.6140 |
| 4.1192 |
4.4729 |
4.7555 |
| H6 |
2.6860 |
3.5123 |
0.9993 |
4.1192 |
4.1192 |
| 1.6165 |
1.6165 |
| H7 |
3.1814 |
4.1382 |
0.9988 |
4.7555 |
4.4729 |
1.6165 |
| 1.6158 |
| H8 |
3.1814 |
4.1382 |
0.9988 |
4.4729 |
4.7555 |
1.6165 |
1.6158 |
|
Maximum atom distance is 4.7555Å
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 |
108.270 |
|
H1 |
N2 |
H5 |
108.270 |
|
H1 |
H3 |
N6 |
86.866 |
|
H1 |
H3 |
H7 |
121.092 |
|
H1 |
H3 |
H8 |
121.092 |
|
N2 |
H1 |
H3 |
161.862 |
|
H4 |
N2 |
H5 |
107.811 |
|
N6 |
H3 |
H7 |
108.004 |
|
N6 |
H3 |
H8 |
108.004 |
|
H7 |
H3 |
H8 |
107.963 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.