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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/aug-cc-pVDZ
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| H1 |
0.0682 |
0.6450 |
0.0000 |
|
-0.0022 |
0.0681 |
0.6450 |
| O2 |
-0.0077 |
1.5895 |
0.0000 |
|
0.0002 |
-0.0077 |
1.5895 |
| O3 |
-0.0077 |
-1.4484 |
0.0000 |
|
0.0002 |
-0.0077 |
-1.4484 |
| H4 |
0.8750 |
1.9208 |
0.0000 |
|
-0.0278 |
0.8745 |
1.9208 |
| H5 |
-0.4098 |
-1.8475 |
0.7550 |
|
0.7677 |
-0.3856 |
-1.8475 |
| H6 |
-0.4098 |
-1.8475 |
-0.7550 |
|
-0.7416 |
-0.4335 |
-1.8475 |
Atom - Atom Distances (Å)
| |
H1 |
O2 |
O3 |
H4 |
H5 |
H6 |
| H1 |
|
0.9476 |
2.0947 |
1.5096 |
2.6478 |
2.6478 |
| O2 |
0.9476 |
| 3.0379 |
0.9428 |
3.5419 |
3.5419 |
| O3 |
2.0947 |
3.0379 |
| 3.4829 |
0.9439 |
0.9439 |
| H4 |
1.5096 |
0.9428 |
3.4829 |
| 4.0523 |
4.0523 |
| H5 |
2.6478 |
3.5419 |
0.9439 |
4.0523 |
|
1.5101 |
| H6 |
2.6478 |
3.5419 |
0.9439 |
4.0523 |
1.5101 |
|
Maximum atom distance is 4.0523Å
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 |
105.980 |
|
H1 |
O3 |
H5 |
115.974 |
|
H1 |
O3 |
H6 |
115.974 |
|
O2 |
H1 |
O3 |
173.332 |
|
H5 |
O3 |
H6 |
106.239 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.