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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
PBEPBEultrafine/6-31+G**
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| H1 |
0.1008 |
0.6345 |
0.0000 |
|
0.6369 |
0.0000 |
0.0847 |
| N2 |
-0.0396 |
1.6570 |
0.0000 |
|
1.6555 |
0.0000 |
-0.0815 |
| N3 |
-0.0396 |
-1.5208 |
0.0000 |
|
-1.5213 |
0.0000 |
-0.0011 |
| H4 |
0.4364 |
2.0378 |
0.8225 |
|
2.0482 |
0.8225 |
0.3847 |
| H5 |
0.4364 |
2.0378 |
-0.8225 |
|
2.0482 |
-0.8225 |
0.3847 |
| H6 |
-1.0573 |
-1.6365 |
0.0000 |
|
-1.6627 |
0.0000 |
-1.0155 |
| H7 |
0.3189 |
-2.0135 |
-0.8230 |
|
-2.0048 |
-0.8230 |
0.3697 |
| H8 |
0.3189 |
-2.0135 |
0.8230 |
|
-2.0048 |
0.8230 |
0.3697 |
Atom - Atom Distances (Å)
| |
H1 |
N2 |
N3 |
H4 |
H5 |
H6 |
H7 |
H8 |
| H1 |
|
1.0321 |
2.1599 |
1.6608 |
1.6608 |
2.5493 |
2.7816 |
2.7816 |
| N2 |
1.0321 |
| 3.1779 |
1.0237 |
1.0237 |
3.4472 |
3.7788 |
3.7788 |
| N3 |
2.1599 |
3.1779 |
| 3.6833 |
3.6833 |
1.0243 |
1.0240 |
1.0240 |
| H4 |
1.6608 |
1.0237 |
3.6833 |
| 1.6449 |
4.0507 |
4.3743 |
4.0530 |
| H5 |
1.6608 |
1.0237 |
3.6833 |
1.6449 |
| 4.0507 |
4.0530 |
4.3743 |
| H6 |
2.5493 |
3.4472 |
1.0243 |
4.0507 |
4.0507 |
| 1.6472 |
1.6472 |
| H7 |
2.7816 |
3.7788 |
1.0240 |
4.3743 |
4.0530 |
1.6472 |
| 1.6459 |
| H8 |
2.7816 |
3.7788 |
1.0240 |
4.0530 |
4.3743 |
1.6472 |
1.6459 |
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Maximum atom distance is 4.3743Å
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 |
107.771 |
|
H1 |
N2 |
H5 |
107.771 |
|
H1 |
H3 |
N6 |
100.211 |
|
H1 |
H3 |
H7 |
117.219 |
|
H1 |
H3 |
H8 |
117.219 |
|
N2 |
H1 |
H3 |
168.454 |
|
H4 |
N2 |
H5 |
106.913 |
|
N6 |
H3 |
H7 |
107.068 |
|
N6 |
H3 |
H8 |
107.068 |
|
H7 |
H3 |
H8 |
106.967 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.