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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/6-31G*
Point group is C2h
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| H1 |
0.6659 |
0.7762 |
0.0000 |
|
-0.0184 |
0.6657 |
0.7762 |
| N2 |
0.0000 |
1.5497 |
0.0000 |
|
0.0000 |
0.0000 |
1.5497 |
| N3 |
0.0000 |
-1.5497 |
0.0000 |
|
0.0000 |
0.0000 |
-1.5497 |
| H4 |
0.2227 |
2.1217 |
0.8139 |
|
0.8074 |
0.2451 |
2.1217 |
| H5 |
0.2227 |
2.1217 |
-0.8139 |
|
-0.8197 |
0.2001 |
2.1217 |
| H6 |
-0.6659 |
-0.7762 |
0.0000 |
|
0.0184 |
-0.6657 |
-0.7762 |
| H7 |
-0.2227 |
-2.1217 |
-0.8139 |
|
-0.8074 |
-0.2451 |
-2.1217 |
| H8 |
-0.2227 |
-2.1217 |
0.8139 |
|
0.8197 |
-0.2001 |
-2.1217 |
Atom - Atom Distances (Å)
| |
H1 |
N2 |
N3 |
H4 |
H5 |
H6 |
H7 |
H8 |
| H1 |
|
1.0207 |
2.4194 |
1.6338 |
1.6338 |
2.0454 |
3.1384 |
3.1384 |
| N2 |
1.0207 |
| 3.0995 |
1.0194 |
1.0194 |
2.4194 |
3.7671 |
3.7671 |
| N3 |
2.4194 |
3.0995 |
| 3.7671 |
3.7671 |
1.0207 |
1.0194 |
1.0194 |
| H4 |
1.6338 |
1.0194 |
3.7671 |
| 1.6277 |
3.1384 |
4.5666 |
4.2667 |
| H5 |
1.6338 |
1.0194 |
3.7671 |
1.6277 |
| 3.1384 |
4.2667 |
4.5666 |
| H6 |
2.0454 |
2.4194 |
1.0207 |
3.1384 |
3.1384 |
| 1.6338 |
1.6338 |
| H7 |
3.1384 |
3.7671 |
1.0194 |
4.5666 |
4.2667 |
1.6338 |
| 1.6277 |
| H8 |
3.1384 |
3.7671 |
1.0194 |
4.2667 |
4.5666 |
1.6338 |
1.6277 |
|
Maximum atom distance is 4.5666Å
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 |
106.421 |
|
H1 |
N2 |
H5 |
106.421 |
|
H1 |
H3 |
N6 |
56.700 |
|
H1 |
H3 |
H7 |
126.837 |
|
H1 |
H3 |
H8 |
126.837 |
|
N2 |
H1 |
H3 |
123.300 |
|
H4 |
N2 |
H5 |
105.958 |
|
N6 |
H3 |
H7 |
106.421 |
|
N6 |
H3 |
H8 |
106.421 |
|
H7 |
H3 |
H8 |
105.958 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.