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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_opt/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 |
0.0435 |
0.6564 |
0.0000 |
|
-0.0016 |
0.0435 |
0.6564 |
| O2 |
-0.0078 |
1.5990 |
0.0000 |
|
0.0003 |
-0.0077 |
1.5990 |
| O3 |
-0.0078 |
-1.4551 |
0.0000 |
|
0.0003 |
-0.0077 |
-1.4551 |
| H4 |
0.8783 |
1.9110 |
0.0000 |
|
-0.0332 |
0.8777 |
1.9110 |
| H5 |
-0.3988 |
-1.8594 |
0.7539 |
|
0.7685 |
-0.3701 |
-1.8594 |
| H6 |
-0.3988 |
-1.8594 |
-0.7539 |
|
-0.7383 |
-0.4271 |
-1.8594 |
Atom - Atom Distances (Å)
| |
H1 |
O2 |
O3 |
H4 |
H5 |
H6 |
| H1 |
|
0.9440 |
2.1121 |
1.5070 |
2.6633 |
2.6633 |
| O2 |
0.9440 |
| 3.0541 |
0.9394 |
3.5612 |
3.5612 |
| O3 |
2.1121 |
3.0541 |
| 3.4808 |
0.9407 |
0.9407 |
| H4 |
1.5070 |
0.9394 |
3.4808 |
| 4.0516 |
4.0516 |
| H5 |
2.6633 |
3.5612 |
0.9407 |
4.0516 |
|
1.5078 |
| H6 |
2.6633 |
3.5612 |
0.9407 |
4.0516 |
1.5078 |
|
Maximum atom distance is 4.0516Å
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 |
106.287 |
|
H1 |
O3 |
H5 |
116.091 |
|
H1 |
O3 |
H6 |
116.091 |
|
O2 |
H1 |
O3 |
175.498 |
|
H5 |
O3 |
H6 |
106.544 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.