|
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
HF/cc-pVDZ
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| H1 |
0.0234 |
0.6113 |
0.0000 |
|
0.6096 |
0.0514 |
0.0000 |
| O2 |
-0.0007 |
1.5614 |
0.0000 |
|
1.5598 |
0.0709 |
0.0000 |
| O3 |
-0.0007 |
-1.4228 |
0.0000 |
|
-1.4213 |
-0.0659 |
0.0000 |
| H4 |
0.9091 |
1.8198 |
0.0000 |
|
1.7762 |
0.9916 |
0.0000 |
| H5 |
-0.4605 |
-1.7699 |
0.7520 |
|
-1.7469 |
-0.5412 |
0.7520 |
| H6 |
-0.4605 |
-1.7699 |
-0.7520 |
|
-1.7469 |
-0.5412 |
-0.7520 |
Atom - Atom Distances (Å)
| |
H1 |
O2 |
O3 |
H4 |
H5 |
H6 |
| H1 |
|
0.9504 |
2.0342 |
1.4983 |
2.5436 |
2.5436 |
| O2 |
0.9504 |
| 2.9842 |
0.9458 |
3.4459 |
3.4459 |
| O3 |
2.0342 |
2.9842 |
| 3.3678 |
0.9473 |
0.9473 |
| H4 |
1.4983 |
0.9458 |
3.3678 |
| 3.9150 |
3.9150 |
| H5 |
2.5436 |
3.4459 |
0.9473 |
3.9150 |
|
1.5040 |
| H6 |
2.5436 |
3.4459 |
0.9473 |
3.9150 |
1.5040 |
|
Maximum atom distance is 3.9150Å
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 |
104.403 |
|
H1 |
O3 |
H5 |
111.845 |
|
H1 |
O3 |
H6 |
111.845 |
|
O2 |
H1 |
O3 |
177.869 |
|
H5 |
O3 |
H6 |
105.088 |
|
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.