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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
MP2_cp_opt/aug-cc-pVTZ
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| H1 |
0.3778 |
0.7192 |
0.0000 |
|
-0.0099 |
0.3777 |
0.7192 |
| N2 |
-0.0164 |
1.6553 |
0.0000 |
|
0.0004 |
-0.0164 |
1.6553 |
| N3 |
-0.0164 |
-1.5770 |
0.0000 |
|
0.0004 |
-0.0164 |
-1.5770 |
| H4 |
0.3530 |
2.1354 |
0.8109 |
|
0.8014 |
0.3742 |
2.1354 |
| H5 |
0.3530 |
2.1354 |
-0.8109 |
|
-0.8199 |
0.3316 |
2.1354 |
| H6 |
-0.9498 |
-1.1824 |
0.0000 |
|
0.0250 |
-0.9494 |
-1.1824 |
| H7 |
0.0480 |
-2.1780 |
-0.8122 |
|
-0.8131 |
0.0267 |
-2.1780 |
| H8 |
0.0480 |
-2.1780 |
0.8122 |
|
0.8106 |
0.0694 |
-2.1780 |
Atom - Atom Distances (Å)
| |
H1 |
N2 |
N3 |
H4 |
H5 |
H6 |
H7 |
H8 |
| H1 |
|
1.0158 |
2.3298 |
1.6321 |
1.6321 |
2.3191 |
3.0268 |
3.0268 |
| N2 |
1.0158 |
| 3.2323 |
1.0122 |
1.0122 |
2.9872 |
3.9189 |
3.9189 |
| N3 |
2.3298 |
3.2323 |
| 3.8178 |
3.8178 |
1.0133 |
1.0124 |
1.0124 |
| H4 |
1.6321 |
1.0122 |
3.8178 |
| 1.6218 |
3.6555 |
4.6187 |
4.3241 |
| H5 |
1.6321 |
1.0122 |
3.8178 |
1.6218 |
| 3.6555 |
4.3241 |
4.6187 |
| H6 |
2.3191 |
2.9872 |
1.0133 |
3.6555 |
3.6555 |
| 1.6268 |
1.6268 |
| H7 |
3.0268 |
3.9189 |
1.0124 |
4.6187 |
4.3241 |
1.6268 |
| 1.6243 |
| H8 |
3.0268 |
3.9189 |
1.0124 |
4.3241 |
4.6187 |
1.6268 |
1.6243 |
|
Maximum atom distance is 4.6187Å
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 |
107.182 |
|
H1 |
N2 |
H5 |
107.182 |
|
H1 |
H3 |
N6 |
76.824 |
|
H1 |
H3 |
H7 |
125.049 |
|
H1 |
H3 |
H8 |
125.049 |
|
N2 |
H1 |
H3 |
147.419 |
|
H4 |
N2 |
H5 |
106.478 |
|
N6 |
H3 |
H7 |
106.848 |
|
N6 |
H3 |
H8 |
106.848 |
|
H7 |
H3 |
H8 |
106.686 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.