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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
QCISD/3-21G
Point group is C2h
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
H1 |
0.6473 |
0.6994 |
0.0000 |
|
-0.0219 |
0.6469 |
0.6994 |
N2 |
0.0000 |
1.4942 |
0.0000 |
|
0.0000 |
0.0000 |
1.4942 |
N3 |
0.0000 |
-1.4942 |
0.0000 |
|
0.0000 |
0.0000 |
-1.4942 |
H4 |
0.1430 |
2.0686 |
0.8363 |
|
0.8309 |
0.1712 |
2.0686 |
H5 |
0.1430 |
2.0686 |
-0.8363 |
|
-0.8406 |
0.1147 |
2.0686 |
H6 |
-0.6473 |
-0.6994 |
0.0000 |
|
0.0219 |
-0.6469 |
-0.6994 |
H7 |
-0.1430 |
-2.0686 |
-0.8363 |
|
-0.8309 |
-0.1712 |
-2.0686 |
H8 |
-0.1430 |
-2.0686 |
0.8363 |
|
0.8406 |
-0.1147 |
-2.0686 |
Atom - Atom Distances (Å)
|
H1 |
N2 |
N3 |
H4 |
H5 |
H6 |
H7 |
H8 |
H1 |
|
1.0250 |
2.2871 |
1.6818 |
1.6818 |
1.9060 |
2.9977 |
2.9977 |
N2 |
1.0250 |
| 2.9884 |
1.0246 |
1.0246 |
2.2871 |
3.6624 |
3.6624 |
N3 |
2.2871 |
2.9884 |
| 3.6624 |
3.6624 |
1.0250 |
1.0246 |
1.0246 |
H4 |
1.6818 |
1.0246 |
3.6624 |
| 1.6725 |
2.9977 |
4.4717 |
4.1471 |
H5 |
1.6818 |
1.0246 |
3.6624 |
1.6725 |
| 2.9977 |
4.1471 |
4.4717 |
H6 |
1.9060 |
2.2871 |
1.0250 |
2.9977 |
2.9977 |
| 1.6818 |
1.6818 |
H7 |
2.9977 |
3.6624 |
1.0246 |
4.4717 |
4.1471 |
1.6818 |
| 1.6725 |
H8 |
2.9977 |
3.6624 |
1.0246 |
4.1471 |
4.4717 |
1.6818 |
1.6725 |
|
Maximum atom distance is 4.4717Å
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 |
110.276 |
|
H1 |
N2 |
H5 |
110.276 |
H1 |
H3 |
N6 |
55.602 |
|
H1 |
H3 |
H7 |
125.257 |
H1 |
H3 |
H8 |
125.257 |
|
N2 |
H1 |
H3 |
124.398 |
H4 |
N2 |
H5 |
109.412 |
|
N6 |
H3 |
H7 |
110.276 |
N6 |
H3 |
H8 |
110.276 |
|
H7 |
H3 |
H8 |
109.412 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.