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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
PBEPBEultrafine/6-311+G(3df,2pd)
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| H1 |
0.1067 |
0.5308 |
0.0000 |
|
0.5253 |
0.1314 |
0.0000 |
| O2 |
0.0031 |
1.5047 |
0.0000 |
|
1.5029 |
0.0735 |
0.0000 |
| O3 |
0.0031 |
-1.3905 |
0.0000 |
|
-1.3891 |
-0.0620 |
0.0000 |
| H4 |
0.9089 |
1.8458 |
0.0000 |
|
1.8012 |
0.9943 |
0.0000 |
| H5 |
-0.5327 |
-1.6452 |
0.7672 |
|
-1.6185 |
-0.6092 |
0.7672 |
| H6 |
-0.5327 |
-1.6452 |
-0.7672 |
|
-1.6185 |
-0.6092 |
-0.7672 |
| X7 |
1.0125 |
0.8719 |
0.0000 |
|
0.8236 |
1.0521 |
0.0000 |
| X8 |
-1.0686 |
-1.9000 |
0.0000 |
|
-1.8479 |
-1.1564 |
0.0000 |
Atom - Atom Distances (Å)
| |
H1 |
O2 |
O3 |
H4 |
H5 |
H6 |
X7 |
X8 |
| H1 |
|
0.9793 |
1.9241 |
1.5404 |
2.3943 |
2.3943 |
0.9679 |
2.7000 |
| O2 |
0.9793 |
| 2.8952 |
0.9679 |
3.2860 |
3.2860 |
1.1913 |
3.5694 |
| O3 |
1.9241 |
2.8952 |
| 3.3606 |
0.9699 |
0.9699 |
2.4773 |
1.1867 |
| H4 |
1.5404 |
0.9679 |
3.3606 |
| 3.8541 |
3.8541 |
0.9793 |
4.2357 |
| H5 |
2.3943 |
3.2860 |
0.9699 |
3.8541 |
|
1.5345 |
3.0516 |
0.9699 |
| H6 |
2.3943 |
3.2860 |
0.9699 |
3.8541 |
1.5345 |
| 3.0516 |
0.9699 |
| X7 |
0.9679 |
1.1913 |
2.4773 |
0.9793 |
3.0516 |
3.0516 |
| 3.4662 |
| X8 |
2.7000 |
3.5694 |
1.1867 |
4.2357 |
0.9699 |
0.9699 |
3.4662 |
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Maximum atom distance is 4.2357Å
between atoms H4 and X8.
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 |
104.566 |
|
H1 |
O3 |
H5 |
106.979 |
|
H1 |
O3 |
H6 |
106.979 |
|
O2 |
H1 |
O3 |
170.847 |
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H5 |
O3 |
H6 |
104.566 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.