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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 H2ONH3 (Water Ammonia Dimer)
1A' C1
1910171554
InChI=1S/H5NO/c1-3-2/h2H,1H3 INChIKey=SPYQWCOYCDNQJZ-UHFFFAOYSA-N
B3LYPultrafine/6-311+G(3df,2pd)
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| H1 |
-0.0547 |
0.5864 |
0.0000 |
|
0.5849 |
-0.0684 |
0.0000 |
| O2 |
0.0388 |
1.5573 |
0.0000 |
|
1.5578 |
0.0022 |
0.0000 |
| N3 |
0.0388 |
-1.3857 |
0.0000 |
|
-1.3844 |
0.0713 |
0.0000 |
| H4 |
-0.8563 |
1.9031 |
0.0000 |
|
1.8825 |
-0.9007 |
0.0000 |
| H5 |
1.0354 |
-1.5711 |
0.0000 |
|
-1.5463 |
1.0720 |
0.0000 |
| H6 |
-0.3530 |
-1.8385 |
0.8175 |
|
-1.8463 |
-0.3098 |
0.8175 |
| H7 |
-0.3530 |
-1.8385 |
-0.8175 |
|
-1.8463 |
-0.3098 |
-0.8175 |
Atom - Atom Distances (Å)
| |
H1 |
O2 |
N3 |
H4 |
H5 |
H6 |
H7 |
| H1 |
|
0.9754 |
1.9743 |
1.5416 |
2.4172 |
2.5763 |
2.5763 |
| O2 |
0.9754 |
| 2.9430 |
0.9595 |
3.2833 |
3.5147 |
3.5147 |
| N3 |
1.9743 |
2.9430 |
| 3.4084 |
1.0137 |
1.0133 |
1.0133 |
| H4 |
1.5416 |
0.9595 |
3.4084 |
| 3.9558 |
3.8628 |
3.8628 |
| H5 |
2.4172 |
3.2833 |
1.0137 |
3.9558 |
| 1.6333 |
1.6333 |
| H6 |
2.5763 |
3.5147 |
1.0133 |
3.8628 |
1.6333 |
| 1.6350 |
| H7 |
2.5763 |
3.5147 |
1.0133 |
3.8628 |
1.6333 |
1.6350 |
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Maximum atom distance is 3.9558Å
between atoms H4 and H5.
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 |
O2 |
H4 |
105.629 |
|
H1 |
N3 |
H5 |
103.249 |
|
H1 |
N3 |
H6 |
115.342 |
|
H1 |
N3 |
H7 |
115.342 |
|
O2 |
H1 |
N3 |
171.790 |
|
H5 |
N3 |
H6 |
107.363 |
|
H5 |
N3 |
H7 |
107.363 |
|
H6 |
N3 |
H7 |
107.559 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.