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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
B3LYP/aug-cc-pVQZ
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| H1 |
0.1073 |
0.5559 |
0.0000 |
|
0.5504 |
0.1326 |
0.0000 |
| O2 |
-0.0012 |
1.5183 |
0.0000 |
|
1.5168 |
0.0681 |
0.0000 |
| O3 |
-0.0012 |
-1.3943 |
0.0000 |
|
-1.3928 |
-0.0649 |
0.0000 |
| H4 |
0.8888 |
1.8768 |
0.0000 |
|
1.8343 |
0.9736 |
0.0000 |
| H5 |
-0.4881 |
-1.7122 |
0.7654 |
|
-1.6882 |
-0.5658 |
0.7654 |
| H6 |
-0.4881 |
-1.7122 |
-0.7654 |
|
-1.6882 |
-0.5658 |
-0.7654 |
Atom - Atom Distances (Å)
| |
H1 |
O2 |
O3 |
H4 |
H5 |
H6 |
| H1 |
|
0.9685 |
1.9532 |
1.5348 |
2.4667 |
2.4667 |
| O2 |
0.9685 |
| 2.9126 |
0.9595 |
3.3555 |
3.3555 |
| O3 |
1.9532 |
2.9126 |
| 3.3901 |
0.9613 |
0.9613 |
| H4 |
1.5348 |
0.9595 |
3.3901 |
| 3.9196 |
3.9196 |
| H5 |
2.4667 |
3.3555 |
0.9613 |
3.9196 |
|
1.5308 |
| H6 |
2.4667 |
3.3555 |
0.9613 |
3.9196 |
1.5308 |
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Maximum atom distance is 3.9196Å
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 |
105.507 |
|
H1 |
O3 |
H5 |
111.000 |
|
H1 |
O3 |
H6 |
111.000 |
|
O2 |
H1 |
O3 |
170.378 |
|
H5 |
O3 |
H6 |
105.552 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.