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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
PBEPBEultrafine_cp/6-31+G**
Point group is Cs
| Atom |
Internal |
| x (Å) |
y (Å) |
z (Å) |
| H1 |
-0.0588 |
0.5313 |
0.0000 |
| O2 |
0.0395 |
1.5203 |
0.0000 |
| N3 |
0.0395 |
-1.3452 |
0.0000 |
| H4 |
-0.8661 |
1.8722 |
0.0000 |
| H5 |
1.0451 |
-1.5405 |
0.0000 |
| H6 |
-0.3563 |
-1.8046 |
0.8250 |
| H7 |
-0.3563 |
-1.8046 |
-0.8250 |
Atom - Atom Distances (Å)
| |
H1 |
O2 |
N3 |
H4 |
H5 |
H6 |
H7 |
| H1 |
|
0.9939 |
1.8790 |
1.5652 |
2.3475 |
2.4951 |
2.4951 |
| O2 |
0.9939 |
| 2.8655 |
0.9716 |
3.2217 |
3.4485 |
3.4485 |
| N3 |
1.8790 |
2.8655 |
| 3.3424 |
1.0244 |
1.0239 |
1.0239 |
| H4 |
1.5652 |
0.9716 |
3.3424 |
| 3.9114 |
3.8025 |
3.8025 |
| H5 |
2.3475 |
3.2217 |
1.0244 |
3.9114 |
| 1.6475 |
1.6475 |
| H6 |
2.4951 |
3.4485 |
1.0239 |
3.8025 |
1.6475 |
| 1.6499 |
| H7 |
2.4951 |
3.4485 |
1.0239 |
3.8025 |
1.6475 |
1.6499 |
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Maximum atom distance is 3.9114Å
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 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.