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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
HF/STO-3G
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| H1 |
0.0065 |
0.4560 |
0.0000 |
|
0.4553 |
0.0259 |
0.0000 |
| O2 |
0.0034 |
1.4456 |
0.0000 |
|
1.4441 |
0.0650 |
0.0000 |
| O3 |
0.0034 |
-1.2945 |
0.0000 |
|
-1.2935 |
-0.0518 |
0.0000 |
| H4 |
0.9747 |
1.6268 |
0.0000 |
|
1.5838 |
1.0431 |
0.0000 |
| H5 |
-0.5177 |
-1.6457 |
0.7612 |
|
-1.6221 |
-0.5873 |
0.7612 |
| H6 |
-0.5177 |
-1.6457 |
-0.7612 |
|
-1.6221 |
-0.5873 |
-0.7612 |
Atom - Atom Distances (Å)
| |
H1 |
O2 |
O3 |
H4 |
H5 |
H6 |
| H1 |
|
0.9895 |
1.7506 |
1.5193 |
2.2959 |
2.2959 |
| O2 |
0.9895 |
| 2.7401 |
0.9881 |
3.2259 |
3.2259 |
| O3 |
1.7506 |
2.7401 |
| 3.0786 |
0.9870 |
0.9870 |
| H4 |
1.5193 |
0.9881 |
3.0786 |
| 3.6764 |
3.6764 |
| H5 |
2.2959 |
3.2259 |
0.9870 |
3.6764 |
|
1.5224 |
| H6 |
2.2959 |
3.2259 |
0.9870 |
3.6764 |
1.5224 |
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Maximum atom distance is 3.6764Å
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 |
100.391 |
|
H1 |
O3 |
H5 |
110.897 |
|
H1 |
O3 |
H6 |
110.897 |
|
O2 |
H1 |
O3 |
179.716 |
|
H5 |
O3 |
H6 |
100.924 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.