|
Computational Chemistry Comparison and Benchmark DataBase
Release 22 (May 2022) Standard Reference Database 101
National Institute of Standards and Technology
|
|
|
|
You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry
|
Geometry for NH3NH3 (Ammonia Dimer)
1910171554
B3LYPultrafine/TZVP
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| H1 |
0.1696 |
0.6887 |
0.0000 |
|
0.6927 |
0.0000 |
0.1526 |
| N2 |
-0.0259 |
1.6805 |
0.0000 |
|
1.6793 |
0.0000 |
-0.0670 |
| N3 |
-0.0259 |
-1.5933 |
0.0000 |
|
-1.5934 |
0.0000 |
0.0132 |
| H4 |
0.3270 |
2.1316 |
0.8252 |
|
2.1390 |
0.8252 |
0.2748 |
| H5 |
0.3270 |
2.1316 |
-0.8252 |
|
2.1390 |
-0.8252 |
0.2748 |
| H6 |
-1.0206 |
-1.4377 |
0.0000 |
|
-1.4623 |
0.0000 |
-0.9851 |
| H7 |
0.2795 |
-2.0624 |
-0.8359 |
|
-2.0549 |
-0.8359 |
0.3299 |
| H8 |
0.2795 |
-2.0624 |
0.8359 |
|
-2.0549 |
0.8359 |
0.3299 |
Atom - Atom Distances (Å)
| |
H1 |
N2 |
N3 |
H4 |
H5 |
H6 |
H7 |
H8 |
| H1 |
|
1.0108 |
2.2903 |
1.6697 |
1.6697 |
2.4368 |
2.8774 |
2.8774 |
| N2 |
1.0108 |
| 3.2738 |
1.0045 |
1.0045 |
3.2730 |
3.8472 |
3.8472 |
| N3 |
2.2903 |
3.2738 |
| 3.8315 |
3.8315 |
1.0068 |
1.0060 |
1.0060 |
| H4 |
1.6697 |
1.0045 |
3.8315 |
| 1.6505 |
3.9035 |
4.5112 |
4.1943 |
| H5 |
1.6697 |
1.0045 |
3.8315 |
1.6505 |
| 3.9035 |
4.1943 |
4.5112 |
| H6 |
2.4368 |
3.2730 |
1.0068 |
3.9035 |
3.9035 |
| 1.6670 |
1.6670 |
| H7 |
2.8774 |
3.8472 |
1.0060 |
4.5112 |
4.1943 |
1.6670 |
| 1.6718 |
| H8 |
2.8774 |
3.8472 |
1.0060 |
4.1943 |
4.5112 |
1.6670 |
1.6718 |
|
Maximum atom distance is 4.5112Å
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 |
111.883 |
|
H1 |
N2 |
H5 |
111.883 |
|
H1 |
H3 |
N6 |
86.006 |
|
H1 |
H3 |
H7 |
116.022 |
|
H1 |
H3 |
H8 |
116.022 |
|
N2 |
H1 |
H3 |
163.959 |
|
H4 |
N2 |
H5 |
110.475 |
|
N6 |
H3 |
H7 |
111.833 |
|
N6 |
H3 |
H8 |
111.833 |
|
H7 |
H3 |
H8 |
112.388 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.