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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
PBEPBE/cc-pVDZ
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| H1 |
-0.4999 |
-0.0706 |
-0.2369 |
|
-0.0469 |
-0.5026 |
-0.2369 |
| O2 |
-1.4262 |
0.1115 |
0.0544 |
|
0.1788 |
-1.4194 |
0.0544 |
| O3 |
1.3783 |
-0.1022 |
-0.0788 |
|
-0.1672 |
1.3719 |
-0.0788 |
| H4 |
-1.9031 |
-0.6719 |
-0.2812 |
|
-0.5812 |
-1.9327 |
-0.2812 |
| H5 |
1.5411 |
0.8583 |
-0.1745 |
|
0.7845 |
1.5800 |
-0.1745 |
| H6 |
1.2454 |
-0.1903 |
0.8875 |
|
-0.2489 |
1.2350 |
0.8875 |
Atom - Atom Distances (Å)
| |
H1 |
O2 |
O3 |
H4 |
H5 |
H6 |
| H1 |
|
0.9880 |
1.8851 |
1.5273 |
2.2433 |
2.0795 |
| O2 |
0.9880 |
| 2.8158 |
0.9766 |
3.0684 |
2.8147 |
| O3 |
1.8851 |
2.8158 |
| 3.3366 |
0.9789 |
0.9793 |
| H4 |
1.5273 |
0.9766 |
3.3366 |
| 3.7703 |
3.3927 |
| H5 |
2.2433 |
3.0684 |
0.9789 |
3.7703 |
|
1.5214 |
| H6 |
2.0795 |
2.8147 |
0.9793 |
3.3927 |
1.5214 |
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Maximum atom distance is 3.7703Å
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 |
102.042 |
|
H1 |
O3 |
H5 |
98.111 |
|
H1 |
O3 |
H6 |
87.079 |
|
O2 |
H1 |
O3 |
155.856 |
|
H5 |
O3 |
H6 |
101.963 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.