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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
B3LYP_cp_opt/3-21G
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| H1 |
-0.0070 |
0.5069 |
0.0000 |
|
0.5066 |
-0.0191 |
0.0000 |
| O2 |
0.0416 |
1.5257 |
0.0000 |
|
1.5263 |
0.0051 |
0.0000 |
| N3 |
0.0416 |
-1.3522 |
0.0000 |
|
-1.3508 |
0.0740 |
0.0000 |
| H4 |
-0.9117 |
1.8148 |
0.0000 |
|
1.7925 |
-0.9548 |
0.0000 |
| H5 |
1.0505 |
-1.5297 |
0.0000 |
|
-1.5041 |
1.0868 |
0.0000 |
| H6 |
-0.3781 |
-1.7662 |
0.8373 |
|
-1.7748 |
-0.3357 |
0.8373 |
| H7 |
-0.3781 |
-1.7662 |
-0.8373 |
|
-1.7748 |
-0.3357 |
-0.8373 |
Atom - Atom Distances (Å)
| |
H1 |
O2 |
N3 |
H4 |
H5 |
H6 |
H7 |
| H1 |
|
1.0200 |
1.8597 |
1.5903 |
2.2948 |
2.4507 |
2.4507 |
| O2 |
1.0200 |
| 2.8779 |
0.9962 |
3.2176 |
3.4226 |
3.4226 |
| N3 |
1.8597 |
2.8779 |
| 3.3073 |
1.0244 |
1.0241 |
1.0241 |
| H4 |
1.5903 |
0.9962 |
3.3073 |
| 3.8776 |
3.7161 |
3.7161 |
| H5 |
2.2948 |
3.2176 |
1.0244 |
3.8776 |
| 1.6727 |
1.6727 |
| H6 |
2.4507 |
3.4226 |
1.0241 |
3.7161 |
1.6727 |
| 1.6746 |
| H7 |
2.4507 |
3.4226 |
1.0241 |
3.7161 |
1.6727 |
1.6746 |
|
Maximum atom distance is 3.8776Å
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 |
104.136 |
|
H1 |
N3 |
H5 |
101.477 |
|
H1 |
N3 |
H6 |
113.170 |
|
H1 |
N3 |
H7 |
113.170 |
|
O2 |
H1 |
N3 |
175.768 |
|
H5 |
N3 |
H6 |
109.487 |
|
H5 |
N3 |
H7 |
109.487 |
|
H6 |
N3 |
H7 |
109.699 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.