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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/6-31G*
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| H1 |
0.0058 |
0.6526 |
0.0000 |
|
-0.0002 |
0.0058 |
0.6526 |
| O2 |
-0.0354 |
1.6070 |
0.0000 |
|
0.0012 |
-0.0354 |
1.6070 |
| N3 |
-0.0354 |
-1.4323 |
0.0000 |
|
0.0012 |
-0.0354 |
-1.4323 |
| H4 |
0.8659 |
1.8963 |
0.0000 |
|
-0.0297 |
0.8654 |
1.8963 |
| H5 |
0.7985 |
-1.9894 |
0.0000 |
|
-0.0274 |
0.7981 |
-1.9894 |
| H6 |
-0.5697 |
-1.6944 |
0.8073 |
|
0.8264 |
-0.5416 |
-1.6944 |
| H7 |
-0.5697 |
-1.6944 |
-0.8073 |
|
-0.7873 |
-0.5971 |
-1.6944 |
Atom - Atom Distances (Å)
| |
H1 |
O2 |
N3 |
H4 |
H5 |
H6 |
H7 |
| H1 |
|
0.9553 |
2.0853 |
1.5121 |
2.7584 |
2.5478 |
2.5478 |
| O2 |
0.9553 |
| 3.0393 |
0.9465 |
3.6918 |
3.4404 |
3.4404 |
| N3 |
2.0853 |
3.0393 |
| 3.4484 |
1.0029 |
1.0029 |
1.0029 |
| H4 |
1.5121 |
0.9465 |
3.4484 |
| 3.8863 |
3.9504 |
3.9504 |
| H5 |
2.7584 |
3.6918 |
1.0029 |
3.8863 |
| 1.6158 |
1.6158 |
| H6 |
2.5478 |
3.4404 |
1.0029 |
3.9504 |
1.6158 |
| 1.6146 |
| H7 |
2.5478 |
3.4404 |
1.0029 |
3.9504 |
1.6158 |
1.6146 |
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Maximum atom distance is 3.9504Å
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 |
105.325 |
|
H1 |
N3 |
H5 |
122.614 |
|
H1 |
N3 |
H6 |
105.770 |
|
H1 |
N3 |
H7 |
105.770 |
|
O2 |
H1 |
N3 |
176.400 |
|
H5 |
N3 |
H6 |
107.326 |
|
H5 |
N3 |
H7 |
107.326 |
|
H6 |
N3 |
H7 |
107.208 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.