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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
CCSD/cc-pVTZ
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| H1 |
0.0734 |
0.5699 |
0.0000 |
|
0.5658 |
0.0999 |
0.0000 |
| O2 |
0.0022 |
1.5293 |
0.0000 |
|
1.5275 |
0.0737 |
0.0000 |
| O3 |
0.0022 |
-1.4057 |
0.0000 |
|
-1.4043 |
-0.0635 |
0.0000 |
| H4 |
0.9104 |
1.8288 |
0.0000 |
|
1.7842 |
0.9949 |
0.0000 |
| H5 |
-0.5098 |
-1.6934 |
0.7571 |
|
-1.6678 |
-0.5884 |
0.7571 |
| H6 |
-0.5098 |
-1.6934 |
-0.7571 |
|
-1.6678 |
-0.5884 |
-0.7571 |
Atom - Atom Distances (Å)
| |
H1 |
O2 |
O3 |
H4 |
H5 |
H6 |
| H1 |
|
0.9620 |
1.9769 |
1.5118 |
2.4568 |
2.4568 |
| O2 |
0.9620 |
| 2.9350 |
0.9563 |
3.3498 |
3.3498 |
| O3 |
1.9769 |
2.9350 |
| 3.3596 |
0.9582 |
0.9582 |
| H4 |
1.5118 |
0.9563 |
3.3596 |
| 3.8725 |
3.8725 |
| H5 |
2.4568 |
3.3498 |
0.9582 |
3.8725 |
|
1.5142 |
| H6 |
2.4568 |
3.3498 |
0.9582 |
3.8725 |
1.5142 |
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Maximum atom distance is 3.8725Å
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 |
104.011 |
|
H1 |
O3 |
H5 |
108.619 |
|
H1 |
O3 |
H6 |
108.619 |
|
O2 |
H1 |
O3 |
173.699 |
|
H5 |
O3 |
H6 |
104.398 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.