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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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You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry
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Geometry for NH3NH3 (Ammonia Dimer)
1910171554
PBEPBE_cp_opt/6-31+G**
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| H1 |
0.2615 |
0.6656 |
0.0000 |
|
-0.0067 |
0.2614 |
0.6656 |
| N2 |
-0.0252 |
1.6555 |
0.0000 |
|
0.0006 |
-0.0252 |
1.6555 |
| N3 |
-0.0252 |
-1.5519 |
0.0000 |
|
0.0006 |
-0.0252 |
-1.5519 |
| H4 |
0.3904 |
2.1011 |
0.8225 |
|
0.8122 |
0.4115 |
2.1011 |
| H5 |
0.3904 |
2.1011 |
-0.8225 |
|
-0.8323 |
0.3690 |
2.1011 |
| H6 |
-1.0276 |
-1.3422 |
0.0000 |
|
0.0265 |
-1.0272 |
-1.3422 |
| H7 |
0.1688 |
-2.1256 |
-0.8249 |
|
-0.8290 |
0.1475 |
-2.1256 |
| H8 |
0.1688 |
-2.1256 |
0.8249 |
|
0.8203 |
0.1901 |
-2.1256 |
Atom - Atom Distances (Å)
| |
H1 |
N2 |
N3 |
H4 |
H5 |
H6 |
H7 |
H8 |
| H1 |
|
1.0305 |
2.2359 |
1.6594 |
1.6594 |
2.3860 |
2.9121 |
2.9121 |
| N2 |
1.0305 |
| 3.2074 |
1.0236 |
1.0236 |
3.1609 |
3.8750 |
3.8750 |
| N3 |
2.2359 |
3.2074 |
| 3.7674 |
3.7674 |
1.0241 |
1.0234 |
1.0234 |
| H4 |
1.6594 |
1.0236 |
3.7674 |
| 1.6451 |
3.8136 |
4.5418 |
4.2325 |
| H5 |
1.6594 |
1.0236 |
3.7674 |
1.6451 |
| 3.8136 |
4.2325 |
4.5418 |
| H6 |
2.3860 |
3.1609 |
1.0241 |
3.8136 |
3.8136 |
| 1.6510 |
1.6510 |
| H7 |
2.9121 |
3.8750 |
1.0234 |
4.5418 |
4.2325 |
1.6510 |
| 1.6498 |
| H8 |
2.9121 |
3.8750 |
1.0234 |
4.2325 |
4.5418 |
1.6510 |
1.6498 |
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Maximum atom distance is 4.5418Å
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 |
107.769 |
|
H1 |
N2 |
H5 |
107.769 |
|
H1 |
H3 |
N6 |
85.553 |
|
H1 |
H3 |
H7 |
122.124 |
|
H1 |
H3 |
H8 |
122.124 |
|
N2 |
H1 |
H3 |
156.488 |
|
H4 |
N2 |
H5 |
106.947 |
|
N6 |
H3 |
H7 |
107.476 |
|
N6 |
H3 |
H8 |
107.476 |
|
H7 |
H3 |
H8 |
107.423 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.