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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
PBE1PBE/aug-cc-pVDZ
Point group is Cs
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
H1 |
0.1694 |
0.6883 |
0.0000 |
|
-0.0023 |
0.1693 |
0.6883 |
N2 |
-0.0263 |
1.6823 |
0.0000 |
|
0.0004 |
-0.0263 |
1.6823 |
N3 |
-0.0263 |
-1.5930 |
0.0000 |
|
0.0004 |
-0.0263 |
-1.5930 |
H4 |
0.3348 |
2.1313 |
0.8253 |
|
0.8207 |
0.3460 |
2.1313 |
H5 |
0.3348 |
2.1313 |
-0.8253 |
|
-0.8298 |
0.3236 |
2.1313 |
H6 |
-1.0236 |
-1.4425 |
0.0000 |
|
0.0139 |
-1.0235 |
-1.4425 |
H7 |
0.2761 |
-2.0669 |
-0.8364 |
|
-0.8400 |
0.2647 |
-2.0669 |
H8 |
0.2761 |
-2.0669 |
0.8364 |
|
0.8325 |
0.2874 |
-2.0669 |
Atom - Atom Distances (Å)
|
H1 |
N2 |
N3 |
H4 |
H5 |
H6 |
H7 |
H8 |
H1 |
|
1.0131 |
2.2896 |
1.6706 |
1.6706 |
2.4421 |
2.8813 |
2.8813 |
N2 |
1.0131 |
| 3.2753 |
1.0066 |
1.0066 |
3.2801 |
3.8532 |
3.8532 |
N3 |
2.2896 |
3.2753 |
| 3.8317 |
3.8317 |
1.0086 |
1.0077 |
1.0077 |
H4 |
1.6706 |
1.0066 |
3.8317 |
| 1.6507 |
3.9114 |
4.5155 |
4.1986 |
H5 |
1.6706 |
1.0066 |
3.8317 |
1.6507 |
| 3.9114 |
4.1986 |
4.5155 |
H6 |
2.4421 |
3.2801 |
1.0086 |
3.9114 |
3.9114 |
| 1.6669 |
1.6669 |
H7 |
2.8813 |
3.8532 |
1.0077 |
4.5155 |
4.1986 |
1.6669 |
| 1.6728 |
H8 |
2.8813 |
3.8532 |
1.0077 |
4.1986 |
4.5155 |
1.6669 |
1.6728 |
|
Maximum atom distance is 4.5155Å
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 |
111.620 |
|
H1 |
N2 |
H5 |
111.620 |
H1 |
H3 |
N6 |
86.324 |
|
H1 |
H3 |
H7 |
116.290 |
H1 |
H3 |
H8 |
116.290 |
|
N2 |
H1 |
H3 |
163.966 |
H4 |
N2 |
H5 |
110.157 |
|
N6 |
H3 |
H7 |
111.518 |
N6 |
H3 |
H8 |
111.518 |
|
H7 |
H3 |
H8 |
112.190 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.