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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
SVWN/3-21G
Point group is Cs
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
H1 |
0.1685 |
0.4638 |
0.0000 |
|
0.4704 |
0.0000 |
0.1492 |
O2 |
0.0044 |
1.4553 |
0.0000 |
|
1.4543 |
0.0000 |
-0.0556 |
O3 |
0.0044 |
-1.3684 |
0.0000 |
|
-1.3671 |
0.0000 |
0.0609 |
H4 |
0.9060 |
1.8800 |
0.0000 |
|
1.9158 |
0.0000 |
0.8277 |
H5 |
-0.5727 |
-1.5196 |
0.8023 |
|
-1.5419 |
0.8023 |
-0.5095 |
H6 |
-0.5727 |
-1.5196 |
-0.8023 |
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-1.5419 |
-0.8023 |
-0.5095 |
Atom - Atom Distances (Å)
|
H1 |
O2 |
O3 |
H4 |
H5 |
H6 |
H1 |
|
1.0050 |
1.8396 |
1.5967 |
2.2643 |
2.2643 |
O2 |
1.0050 |
| 2.8238 |
0.9966 |
3.1348 |
3.1348 |
O3 |
1.8396 |
2.8238 |
| 3.3712 |
0.9998 |
0.9998 |
H4 |
1.5967 |
0.9966 |
3.3712 |
| 3.7931 |
3.7931 |
H5 |
2.2643 |
3.1348 |
0.9998 |
3.7931 |
| 1.6046 |
H6 |
2.2643 |
3.1348 |
0.9998 |
3.7931 |
1.6046 |
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Maximum atom distance is 3.7931Å
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 |
105.827 |
|
H1 |
O3 |
H5 |
101.659 |
H1 |
O3 |
H6 |
101.659 |
|
O2 |
H1 |
O3 |
165.489 |
H5 |
O3 |
H6 |
106.732 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.