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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/aug-cc-pVTZ
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| H1 |
0.0906 |
0.5467 |
0.0000 |
|
0.5418 |
0.1163 |
0.0000 |
| O2 |
0.0068 |
1.5216 |
0.0000 |
|
1.5196 |
0.0786 |
0.0000 |
| O3 |
0.0068 |
-1.4161 |
0.0000 |
|
-1.4148 |
-0.0601 |
0.0000 |
| H4 |
0.9199 |
1.8474 |
0.0000 |
|
1.8019 |
1.0061 |
0.0000 |
| H5 |
-0.5595 |
-1.6191 |
0.7648 |
|
-1.5909 |
-0.6353 |
0.7648 |
| H6 |
-0.5595 |
-1.6191 |
-0.7648 |
|
-1.5909 |
-0.6353 |
-0.7648 |
Atom - Atom Distances (Å)
| |
H1 |
O2 |
O3 |
H4 |
H5 |
H6 |
| H1 |
|
0.9786 |
1.9645 |
1.5426 |
2.3870 |
2.3870 |
| O2 |
0.9786 |
| 2.9377 |
0.9695 |
3.2817 |
3.2817 |
| O3 |
1.9645 |
2.9377 |
| 3.3888 |
0.9730 |
0.9730 |
| H4 |
1.5426 |
0.9695 |
3.3888 |
| 3.8458 |
3.8458 |
| H5 |
2.3870 |
3.2817 |
0.9730 |
3.8458 |
|
1.5296 |
| H6 |
2.3870 |
3.2817 |
0.9730 |
3.8458 |
1.5296 |
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Maximum atom distance is 3.8458Å
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 |
104.722 |
|
H1 |
O3 |
H5 |
103.490 |
|
H1 |
O3 |
H6 |
103.490 |
|
O2 |
H1 |
O3 |
172.639 |
|
H5 |
O3 |
H6 |
103.630 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.