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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
B3LYP/aug-cc-pVTZ
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| H1 |
0.1692 |
0.6950 |
0.0000 |
|
0.6991 |
0.0000 |
0.1515 |
| N2 |
-0.0260 |
1.6858 |
0.0000 |
|
1.6846 |
0.0000 |
-0.0688 |
| N3 |
-0.0260 |
-1.5975 |
0.0000 |
|
-1.5977 |
0.0000 |
0.0145 |
| H4 |
0.3307 |
2.1350 |
0.8238 |
|
2.1427 |
0.8238 |
0.2764 |
| H5 |
0.3307 |
2.1350 |
-0.8238 |
|
2.1427 |
-0.8238 |
0.2764 |
| H6 |
-1.0203 |
-1.4456 |
0.0000 |
|
-1.4711 |
0.0000 |
-0.9833 |
| H7 |
0.2770 |
-2.0687 |
-0.8345 |
|
-2.0610 |
-0.8345 |
0.3294 |
| H8 |
0.2770 |
-2.0687 |
0.8345 |
|
-2.0610 |
0.8345 |
0.3294 |
Atom - Atom Distances (Å)
| |
H1 |
N2 |
N3 |
H4 |
H5 |
H6 |
H7 |
H8 |
| H1 |
|
1.0099 |
2.3008 |
1.6668 |
1.6668 |
2.4489 |
2.8890 |
2.8890 |
| N2 |
1.0099 |
| 3.2833 |
1.0038 |
1.0038 |
3.2855 |
3.8581 |
3.8581 |
| N3 |
2.3008 |
3.2833 |
| 3.8389 |
3.8389 |
1.0058 |
1.0051 |
1.0051 |
| H4 |
1.6668 |
1.0038 |
3.8389 |
| 1.6476 |
3.9147 |
4.5193 |
4.2041 |
| H5 |
1.6668 |
1.0038 |
3.8389 |
1.6476 |
| 3.9147 |
4.2041 |
4.5193 |
| H6 |
2.4489 |
3.2855 |
1.0058 |
3.9147 |
3.9147 |
| 1.6636 |
1.6636 |
| H7 |
2.8890 |
3.8581 |
1.0051 |
4.5193 |
4.2041 |
1.6636 |
| 1.6690 |
| H8 |
2.8890 |
3.8581 |
1.0051 |
4.2041 |
4.5193 |
1.6636 |
1.6690 |
|
Maximum atom distance is 4.5193Å
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 |
111.735 |
|
H1 |
N2 |
H5 |
111.735 |
|
H1 |
H3 |
N6 |
86.182 |
|
H1 |
H3 |
H7 |
116.204 |
|
H1 |
H3 |
H8 |
116.204 |
|
N2 |
H1 |
H3 |
163.986 |
|
H4 |
N2 |
H5 |
110.306 |
|
N6 |
H3 |
H7 |
111.640 |
|
N6 |
H3 |
H8 |
111.640 |
|
H7 |
H3 |
H8 |
112.252 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.