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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
B3LYP_cp/aug-cc-pVTZ
Point group is Cs
| Atom |
Internal |
| x (Å) |
y (Å) |
z (Å) |
| H1 |
0.1713 |
0.5372 |
0.0000 |
| O2 |
0.0045 |
1.4941 |
0.0000 |
| O3 |
0.0045 |
-1.4056 |
0.0000 |
| H4 |
0.8750 |
1.9032 |
0.0000 |
| H5 |
-0.5589 |
-1.5742 |
0.7649 |
| H6 |
-0.5589 |
-1.5742 |
-0.7649 |
Atom - Atom Distances (Å)
| |
H1 |
O2 |
O3 |
H4 |
H5 |
H6 |
| H1 |
|
0.9714 |
1.9500 |
1.5366 |
2.3614 |
2.3614 |
| O2 |
0.9714 |
| 2.8998 |
0.9618 |
3.2121 |
3.2121 |
| O3 |
1.9500 |
2.8998 |
| 3.4214 |
0.9649 |
0.9649 |
| H4 |
1.5366 |
0.9618 |
3.4214 |
| 3.8384 |
3.8384 |
| H5 |
2.3614 |
3.2121 |
0.9649 |
3.8384 |
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1.5299 |
| H6 |
2.3614 |
3.2121 |
0.9649 |
3.8384 |
1.5299 |
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Maximum atom distance is 3.8384Å
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.