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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
MP2=FULL/6-31+G**
Point group is Cs
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
H1 |
0.0459 |
0.5606 |
0.0000 |
|
0.5578 |
0.0723 |
0.0000 |
O2 |
-0.0061 |
1.5282 |
0.0000 |
|
1.5268 |
0.0659 |
0.0000 |
O3 |
-0.0061 |
-1.3817 |
0.0000 |
|
-1.3799 |
-0.0712 |
0.0000 |
H4 |
0.9050 |
1.8360 |
0.0000 |
|
1.7914 |
0.9905 |
0.0000 |
H5 |
-0.4264 |
-1.7842 |
0.7681 |
|
-1.7621 |
-0.5100 |
0.7681 |
H6 |
-0.4264 |
-1.7842 |
-0.7681 |
|
-1.7621 |
-0.5100 |
-0.7681 |
Atom - Atom Distances (Å)
|
H1 |
O2 |
O3 |
H4 |
H5 |
H6 |
H1 |
|
0.9690 |
1.9430 |
1.5378 |
2.5122 |
2.5122 |
O2 |
0.9690 |
| 2.9099 |
0.9618 |
3.4262 |
3.4262 |
O3 |
1.9430 |
2.9099 |
| 3.3443 |
0.9637 |
0.9637 |
H4 |
1.5378 |
0.9618 |
3.3443 |
| 3.9330 |
3.9330 |
H5 |
2.5122 |
3.4262 |
0.9637 |
3.9330 |
|
1.5363 |
H6 |
2.5122 |
3.4262 |
0.9637 |
3.9330 |
1.5363 |
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Maximum atom distance is 3.9330Å
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 |
105.590 |
|
H1 |
O3 |
H5 |
115.417 |
H1 |
O3 |
H6 |
115.417 |
|
O2 |
H1 |
O3 |
175.386 |
H5 |
O3 |
H6 |
105.707 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.