|
Computational Chemistry Comparison and Benchmark DataBase
Release 22 (May 2022) Standard Reference Database 101
National Institute of Standards and Technology
|
|
|
|
You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry
|
Geometry for H2OH2O (water dimer)
1A' CS
1910171554
InChI=1S/H4O2/c1-3-2/h1H,2H2 INChIKey=CIFBQZMBEZYWOK-UHFFFAOYSA-N
CCSD(T)/6-31G*
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| H1 |
0.1483 |
0.5487 |
0.0000 |
|
0.5551 |
0.1223 |
0.0000 |
| O2 |
0.0063 |
1.5139 |
0.0000 |
|
1.5125 |
-0.0650 |
0.0000 |
| O3 |
0.0063 |
-1.4275 |
0.0000 |
|
-1.4256 |
0.0736 |
0.0000 |
| H4 |
0.9029 |
1.8841 |
0.0000 |
|
1.9246 |
0.8131 |
0.0000 |
| H5 |
-0.5762 |
-1.5621 |
0.7670 |
|
-1.5875 |
-0.5020 |
0.7670 |
| H6 |
-0.5762 |
-1.5621 |
-0.7670 |
|
-1.5875 |
-0.5020 |
-0.7670 |
Atom - Atom Distances (Å)
| |
H1 |
O2 |
O3 |
H4 |
H5 |
H6 |
| H1 |
|
0.9756 |
1.9813 |
1.5339 |
2.3598 |
2.3598 |
| O2 |
0.9756 |
| 2.9414 |
0.9700 |
3.2233 |
3.2233 |
| O3 |
1.9813 |
2.9414 |
| 3.4308 |
0.9725 |
0.9725 |
| H4 |
1.5339 |
0.9700 |
3.4308 |
| 3.8279 |
3.8279 |
| H5 |
2.3598 |
3.2233 |
0.9725 |
3.8279 |
|
1.5340 |
| H6 |
2.3598 |
3.2233 |
0.9725 |
3.8279 |
1.5340 |
|
Maximum atom distance is 3.8279Å
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 |
104.068 |
|
H1 |
O3 |
H5 |
100.426 |
|
H1 |
O3 |
H6 |
100.426 |
|
O2 |
H1 |
O3 |
167.523 |
|
H5 |
O3 |
H6 |
104.127 |
|
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.