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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
HF/aug-cc-pVTZ
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| H1 |
0.1681 |
0.7165 |
0.0000 |
|
0.7202 |
0.0000 |
0.1515 |
| N2 |
-0.0252 |
1.6919 |
0.0000 |
|
1.6908 |
0.0000 |
-0.0643 |
| N3 |
-0.0252 |
-1.6032 |
0.0000 |
|
-1.6033 |
0.0000 |
0.0118 |
| H4 |
0.3258 |
2.1336 |
0.8126 |
|
2.1405 |
0.8126 |
0.2764 |
| H5 |
0.3258 |
2.1336 |
-0.8126 |
|
2.1405 |
-0.8126 |
0.2764 |
| H6 |
-1.0064 |
-1.4591 |
0.0000 |
|
-1.4819 |
0.0000 |
-0.9725 |
| H7 |
0.2700 |
-2.0727 |
-0.8212 |
|
-2.0659 |
-0.8212 |
0.3178 |
| H8 |
0.2700 |
-2.0727 |
0.8212 |
|
-2.0659 |
0.8212 |
0.3178 |
Atom - Atom Distances (Å)
| |
H1 |
N2 |
N3 |
H4 |
H5 |
H6 |
H7 |
H8 |
| H1 |
|
0.9943 |
2.3277 |
1.6411 |
1.6411 |
2.4724 |
2.9093 |
2.9093 |
| N2 |
0.9943 |
| 3.2950 |
0.9893 |
0.9893 |
3.3002 |
3.8643 |
3.8643 |
| N3 |
2.3277 |
3.2950 |
| 3.8402 |
3.8402 |
0.9917 |
0.9909 |
0.9909 |
| H4 |
1.6411 |
0.9893 |
3.8402 |
| 1.6252 |
3.9169 |
4.5127 |
4.2066 |
| H5 |
1.6411 |
0.9893 |
3.8402 |
1.6252 |
| 3.9169 |
4.2066 |
4.5127 |
| H6 |
2.4724 |
3.3002 |
0.9917 |
3.9169 |
3.9169 |
| 1.6371 |
1.6371 |
| H7 |
2.9093 |
3.8643 |
0.9909 |
4.5127 |
4.2066 |
1.6371 |
| 1.6424 |
| H8 |
2.9093 |
3.8643 |
0.9909 |
4.2066 |
4.5127 |
1.6371 |
1.6424 |
|
Maximum atom distance is 4.5127Å
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 |
111.655 |
|
H1 |
N2 |
H5 |
111.655 |
|
H1 |
H3 |
N6 |
86.408 |
|
H1 |
H3 |
H7 |
116.576 |
|
H1 |
H3 |
H8 |
116.576 |
|
N2 |
H1 |
H3 |
164.024 |
|
H4 |
N2 |
H5 |
110.452 |
|
N6 |
H3 |
H7 |
111.325 |
|
N6 |
H3 |
H8 |
111.325 |
|
H7 |
H3 |
H8 |
111.933 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.