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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/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 |
0.1983 |
0.8269 |
0.0000 |
|
0.8313 |
0.0000 |
0.1788 |
| N2 |
-0.0268 |
1.8018 |
0.0000 |
|
1.8007 |
0.0000 |
-0.0692 |
| N3 |
-0.0268 |
-1.6943 |
0.0000 |
|
-1.6944 |
0.0000 |
0.0130 |
| H4 |
0.3882 |
2.2188 |
0.8069 |
|
2.2273 |
0.8069 |
0.3360 |
| H5 |
0.3882 |
2.2188 |
-0.8069 |
|
2.2273 |
-0.8069 |
0.3360 |
| H6 |
-1.0159 |
-1.5527 |
0.0000 |
|
-1.5761 |
0.0000 |
-0.9791 |
| H7 |
0.2083 |
-2.2323 |
-0.8079 |
|
-2.2268 |
-0.8079 |
0.2607 |
| H8 |
0.2083 |
-2.2323 |
0.8079 |
|
-2.2268 |
0.8079 |
0.2607 |
Atom - Atom Distances (Å)
| |
H1 |
N2 |
N3 |
H4 |
H5 |
H6 |
H7 |
H8 |
| H1 |
|
1.0006 |
2.5312 |
1.6201 |
1.6201 |
2.6714 |
3.1641 |
3.1641 |
| N2 |
1.0006 |
| 3.4961 |
0.9986 |
0.9986 |
3.4972 |
4.1209 |
4.1209 |
| N3 |
2.5312 |
3.4961 |
| 4.0169 |
4.0169 |
0.9992 |
0.9987 |
0.9987 |
| H4 |
1.6201 |
0.9986 |
4.0169 |
| 1.6137 |
4.1045 |
4.7384 |
4.4548 |
| H5 |
1.6201 |
0.9986 |
4.0169 |
1.6137 |
| 4.1045 |
4.4548 |
4.7384 |
| H6 |
2.6714 |
3.4972 |
0.9992 |
4.1045 |
4.1045 |
| 1.6166 |
1.6166 |
| H7 |
3.1641 |
4.1209 |
0.9987 |
4.7384 |
4.4548 |
1.6166 |
| 1.6158 |
| H8 |
3.1641 |
4.1209 |
0.9987 |
4.4548 |
4.7384 |
1.6166 |
1.6158 |
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Maximum atom distance is 4.7384Å
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 |
108.265 |
|
H1 |
N2 |
H5 |
108.265 |
|
H1 |
H3 |
N6 |
86.955 |
|
H1 |
H3 |
H7 |
121.040 |
|
H1 |
H3 |
H8 |
121.040 |
|
N2 |
H1 |
H3 |
161.896 |
|
H4 |
N2 |
H5 |
107.799 |
|
N6 |
H3 |
H7 |
108.023 |
|
N6 |
H3 |
H8 |
108.023 |
|
H7 |
H3 |
H8 |
107.984 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.