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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 H2OH2O (water dimer)
1A' CS
1910171554
InChI=1S/H4O2/c1-3-2/h1H,2H2 INChIKey=CIFBQZMBEZYWOK-UHFFFAOYSA-N
HF_cp/6-31+G**
Point group is Cs
| Atom |
Internal |
| x (Å) |
y (Å) |
z (Å) |
| H1 |
0.1687 |
0.5554 |
0.0000 |
| O2 |
0.0037 |
1.4903 |
0.0000 |
| O3 |
0.0037 |
-1.4045 |
0.0000 |
| H4 |
0.8464 |
1.9116 |
0.0000 |
| H5 |
-0.5372 |
-1.5769 |
0.7559 |
| H6 |
-0.5372 |
-1.5769 |
-0.7559 |
Atom - Atom Distances (Å)
| |
H1 |
O2 |
O3 |
H4 |
H5 |
H6 |
| H1 |
|
0.9494 |
1.9668 |
1.5161 |
2.3699 |
2.3699 |
| O2 |
0.9494 |
| 2.8948 |
0.9421 |
3.2050 |
3.2050 |
| O3 |
1.9668 |
2.8948 |
| 3.4214 |
0.9454 |
0.9454 |
| H4 |
1.5161 |
0.9421 |
3.4214 |
| 3.8282 |
3.8282 |
| H5 |
2.3699 |
3.2050 |
0.9454 |
3.8282 |
|
1.5118 |
| H6 |
2.3699 |
3.2050 |
0.9454 |
3.8282 |
1.5118 |
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Maximum atom distance is 3.8282Å
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.