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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
B2PLYP/6-31+G**
Point group is Cs
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
H1 |
0.1700 |
0.6891 |
0.0000 |
|
-0.0035 |
0.1700 |
0.6891 |
N2 |
-0.0258 |
1.6805 |
0.0000 |
|
0.0005 |
-0.0258 |
1.6805 |
N3 |
-0.0258 |
-1.5923 |
0.0000 |
|
0.0005 |
-0.0258 |
-1.5923 |
H4 |
0.3272 |
2.1316 |
0.8258 |
|
0.8188 |
0.3443 |
2.1316 |
H5 |
0.3272 |
2.1316 |
-0.8258 |
|
-0.8324 |
0.3100 |
2.1316 |
H6 |
-1.0217 |
-1.4417 |
0.0000 |
|
0.0212 |
-1.0215 |
-1.4417 |
H7 |
0.2789 |
-2.0638 |
-0.8353 |
|
-0.8409 |
0.2615 |
-2.0638 |
H8 |
0.2789 |
-2.0638 |
0.8353 |
|
0.8293 |
0.2962 |
-2.0638 |
Atom - Atom Distances (Å)
|
H1 |
N2 |
N3 |
H4 |
H5 |
H6 |
H7 |
H8 |
H1 |
|
1.0105 |
2.2898 |
1.6695 |
1.6695 |
2.4414 |
2.8789 |
2.8789 |
N2 |
1.0105 |
| 3.2728 |
1.0050 |
1.0050 |
3.2772 |
3.8484 |
3.8484 |
N3 |
2.2898 |
3.2728 |
| 3.8307 |
3.8307 |
1.0073 |
1.0064 |
1.0064 |
H4 |
1.6695 |
1.0050 |
3.8307 |
| 1.6515 |
3.9076 |
4.5125 |
4.1957 |
H5 |
1.6695 |
1.0050 |
3.8307 |
1.6515 |
| 3.9076 |
4.1957 |
4.5125 |
H6 |
2.4414 |
3.2772 |
1.0073 |
3.9076 |
3.9076 |
| 1.6662 |
1.6662 |
H7 |
2.8789 |
3.8484 |
1.0064 |
4.5125 |
4.1957 |
1.6662 |
| 1.6705 |
H8 |
2.8789 |
3.8484 |
1.0064 |
4.1957 |
4.5125 |
1.6662 |
1.6705 |
|
Maximum atom distance is 4.5125Å
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 |
111.858 |
|
H1 |
N2 |
H5 |
111.858 |
H1 |
H3 |
N6 |
86.302 |
|
H1 |
H3 |
H7 |
116.160 |
H1 |
H3 |
H8 |
116.160 |
|
N2 |
H1 |
H3 |
163.925 |
H4 |
N2 |
H5 |
110.508 |
|
N6 |
H3 |
H7 |
111.681 |
N6 |
H3 |
H8 |
111.681 |
|
H7 |
H3 |
H8 |
112.193 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.