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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/6-31G
Point group is Cs
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
H1 |
-0.0316 |
0.5404 |
0.0000 |
|
0.0014 |
-0.0316 |
0.5404 |
O2 |
-0.0174 |
1.4974 |
0.0000 |
|
0.0008 |
-0.0174 |
1.4974 |
O3 |
-0.0174 |
-1.3431 |
0.0000 |
|
0.0008 |
-0.0174 |
-1.3431 |
H4 |
0.8698 |
1.8326 |
0.0000 |
|
-0.0395 |
0.8689 |
1.8326 |
H5 |
-0.2798 |
-1.8036 |
0.7882 |
|
0.8001 |
-0.2438 |
-1.8036 |
H6 |
-0.2798 |
-1.8036 |
-0.7882 |
|
-0.7747 |
-0.3153 |
-1.8036 |
Atom - Atom Distances (Å)
|
H1 |
O2 |
O3 |
H4 |
H5 |
H6 |
H1 |
|
0.9571 |
1.8836 |
1.5756 |
2.4854 |
2.4854 |
O2 |
0.9571 |
| 2.8405 |
0.9485 |
3.4040 |
3.4040 |
O3 |
1.8836 |
2.8405 |
| 3.2974 |
0.9498 |
0.9498 |
H4 |
1.5756 |
0.9485 |
3.2974 |
| 3.8942 |
3.8942 |
H5 |
2.4854 |
3.4040 |
0.9498 |
3.8942 |
|
1.5763 |
H6 |
2.4854 |
3.4040 |
0.9498 |
3.8942 |
1.5763 |
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Maximum atom distance is 3.8942Å
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 |
111.548 |
|
H1 |
O3 |
H5 |
118.864 |
H1 |
O3 |
H6 |
118.864 |
|
O2 |
H1 |
O3 |
178.717 |
H5 |
O3 |
H6 |
112.162 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.