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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
PBEPBEultrafine_cp_opt/6-31G*
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| H1 |
-1.0636 |
-1.5182 |
0.0000 |
|
0.0282 |
-1.0632 |
-1.5182 |
| N2 |
-0.0362 |
-1.5188 |
0.0000 |
|
0.0010 |
-0.0362 |
-1.5188 |
| N3 |
-0.0362 |
1.6638 |
0.0000 |
|
0.0010 |
-0.0362 |
1.6638 |
| H4 |
0.2363 |
-2.0779 |
0.8173 |
|
0.8107 |
0.2579 |
-2.0779 |
| H5 |
0.2363 |
-2.0779 |
-0.8173 |
|
-0.8232 |
0.2146 |
-2.0779 |
| H6 |
0.1144 |
0.6383 |
0.0000 |
|
-0.0030 |
0.1144 |
0.6383 |
| H7 |
0.4917 |
2.0103 |
-0.8117 |
|
-0.8245 |
0.4700 |
2.0103 |
| H8 |
0.4917 |
2.0103 |
0.8117 |
|
0.7984 |
0.5131 |
2.0103 |
Atom - Atom Distances (Å)
| |
H1 |
N2 |
N3 |
H4 |
H5 |
H6 |
H7 |
H8 |
| H1 |
|
1.0274 |
3.3437 |
1.6343 |
1.6343 |
2.4572 |
3.9406 |
3.9406 |
| N2 |
1.0274 |
| 3.1826 |
1.0271 |
1.0271 |
2.1623 |
3.6595 |
3.6595 |
| N3 |
3.3437 |
3.1826 |
| 3.8396 |
3.8396 |
1.0365 |
1.0284 |
1.0284 |
| H4 |
1.6343 |
1.0271 |
3.8396 |
| 1.6345 |
2.8391 |
4.4083 |
4.0963 |
| H5 |
1.6343 |
1.0271 |
3.8396 |
1.6345 |
| 2.8391 |
4.0963 |
4.4083 |
| H6 |
2.4572 |
2.1623 |
1.0365 |
2.8391 |
2.8391 |
| 1.6382 |
1.6382 |
| H7 |
3.9406 |
3.6595 |
1.0284 |
4.4083 |
4.0963 |
1.6382 |
| 1.6234 |
| H8 |
3.9406 |
3.6595 |
1.0284 |
4.0963 |
4.4083 |
1.6382 |
1.6234 |
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Maximum atom distance is 4.4083Å
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 |
105.407 |
|
H1 |
N2 |
H5 |
105.407 |
|
H1 |
H3 |
N6 |
26.251 |
|
H1 |
H3 |
H7 |
118.581 |
|
H1 |
H3 |
H8 |
118.581 |
|
N2 |
H1 |
H3 |
72.140 |
|
H4 |
N2 |
H5 |
105.447 |
|
N6 |
H3 |
H7 |
104.998 |
|
N6 |
H3 |
H8 |
104.998 |
|
H7 |
H3 |
H8 |
104.232 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.