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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
PBEPBE/STO-3G
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| H1 |
0.1605 |
0.4866 |
0.0000 |
|
-0.1437 |
0.4788 |
-0.1126 |
| O2 |
0.0080 |
1.5030 |
0.0000 |
|
0.0436 |
1.4609 |
-0.3506 |
| O3 |
0.0080 |
-1.3926 |
0.0000 |
|
-0.0557 |
-1.3530 |
0.3249 |
| H4 |
0.9943 |
1.7781 |
0.0000 |
|
-0.9326 |
1.7644 |
-0.4091 |
| H5 |
-0.6412 |
-1.5740 |
0.7721 |
|
0.5976 |
-1.3733 |
1.1143 |
| H6 |
-0.6412 |
-1.5740 |
-0.7721 |
|
0.5758 |
-1.7330 |
-0.3873 |
Atom - Atom Distances (Å)
| |
H1 |
O2 |
O3 |
H4 |
H5 |
H6 |
| H1 |
|
1.0277 |
1.8854 |
1.5373 |
2.3420 |
2.3420 |
| O2 |
1.0277 |
| 2.8955 |
1.0240 |
3.2381 |
3.2381 |
| O3 |
1.8854 |
2.8955 |
| 3.3206 |
1.0249 |
1.0249 |
| H4 |
1.5373 |
1.0240 |
3.3206 |
| 3.8089 |
3.8089 |
| H5 |
2.3420 |
3.2381 |
1.0249 |
3.8089 |
|
1.5442 |
| H6 |
2.3420 |
3.2381 |
1.0249 |
3.8089 |
1.5442 |
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Maximum atom distance is 3.8089Å
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 |
97.052 |
|
H1 |
O3 |
H5 |
103.162 |
|
H1 |
O3 |
H6 |
103.162 |
|
O2 |
H1 |
O3 |
166.822 |
|
H5 |
O3 |
H6 |
97.762 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.