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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
HF/aug-cc-pVTZ
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| H1 |
0.0453 |
0.6858 |
0.0000 |
|
0.6847 |
0.0600 |
0.0000 |
| O2 |
-0.0374 |
1.6303 |
0.0000 |
|
1.6307 |
-0.0024 |
0.0000 |
| N3 |
-0.0374 |
-1.4649 |
0.0000 |
|
-1.4638 |
-0.0688 |
0.0000 |
| H4 |
0.8370 |
1.9753 |
0.0000 |
|
1.9569 |
0.8792 |
0.0000 |
| H5 |
0.8081 |
-1.9972 |
0.0000 |
|
-2.0141 |
0.7651 |
0.0000 |
| H6 |
-0.5648 |
-1.7258 |
0.8078 |
|
-1.7133 |
-0.6016 |
0.8078 |
| H7 |
-0.5648 |
-1.7258 |
-0.8078 |
|
-1.7133 |
-0.6016 |
-0.8078 |
Atom - Atom Distances (Å)
| |
H1 |
O2 |
N3 |
H4 |
H5 |
H6 |
H7 |
| H1 |
|
0.9480 |
2.1524 |
1.5131 |
2.7894 |
2.6155 |
2.6155 |
| O2 |
0.9480 |
| 3.0952 |
0.9400 |
3.7247 |
3.4919 |
3.4919 |
| N3 |
2.1524 |
3.0952 |
| 3.5496 |
0.9991 |
0.9993 |
0.9993 |
| H4 |
1.5131 |
0.9400 |
3.5496 |
| 3.9726 |
4.0392 |
4.0392 |
| H5 |
2.7894 |
3.7247 |
0.9991 |
3.9726 |
| 1.6158 |
1.6158 |
| H6 |
2.6155 |
3.4919 |
0.9993 |
4.0392 |
1.6158 |
| 1.6156 |
| H7 |
2.6155 |
3.4919 |
0.9993 |
4.0392 |
1.6158 |
1.6156 |
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Maximum atom distance is 4.0392Å
between atoms H4 and H6.
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 |
106.526 |
|
H1 |
N3 |
H5 |
119.990 |
|
H1 |
N3 |
H6 |
106.327 |
|
H1 |
N3 |
H7 |
106.327 |
|
O2 |
H1 |
N3 |
172.790 |
|
H5 |
N3 |
H6 |
107.910 |
|
H5 |
N3 |
H7 |
107.910 |
|
H6 |
N3 |
H7 |
107.866 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.