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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
PBEPBEultrafine_cp_opt/6-31G*
Point group is Ci
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| H1 |
-0.7286 |
0.0383 |
-0.6431 |
|
0.0721 |
-0.7260 |
-0.6431 |
| O2 |
-1.3961 |
0.0732 |
0.0763 |
|
0.1379 |
-1.3912 |
0.0763 |
| O3 |
1.3961 |
-0.0732 |
-0.0763 |
|
-0.1379 |
1.3912 |
-0.0763 |
| H4 |
-1.9173 |
-0.7408 |
-0.0641 |
|
-0.6509 |
-1.9496 |
-0.0641 |
| H5 |
1.9173 |
0.7408 |
0.0641 |
|
0.6509 |
1.9496 |
0.0641 |
| H6 |
0.7286 |
-0.0383 |
0.6431 |
|
-0.0721 |
0.7260 |
0.6431 |
| X7 |
-1.2498 |
-0.7757 |
-0.7836 |
|
-0.7167 |
-1.2845 |
-0.7836 |
| X8 |
1.2498 |
0.7757 |
0.7836 |
|
0.7167 |
1.2845 |
0.7836 |
Atom - Atom Distances (Å)
| |
H1 |
O2 |
O3 |
H4 |
H5 |
H6 |
X7 |
X8 |
| H1 |
|
0.9820 |
2.2018 |
1.5346 |
2.8274 |
1.9452 |
0.9766 |
2.5482 |
| O2 |
0.9820 |
| 2.8002 |
0.9766 |
3.3800 |
2.2018 |
1.2171 |
2.8274 |
| O3 |
2.2018 |
2.8002 |
| 3.3800 |
0.9766 |
0.9820 |
2.8274 |
1.2171 |
| H4 |
1.5346 |
0.9766 |
3.3800 |
| 4.1128 |
2.8274 |
0.9820 |
3.6123 |
| H5 |
2.8274 |
3.3800 |
0.9766 |
4.1128 |
|
1.5346 |
3.6123 |
0.9820 |
| H6 |
1.9452 |
2.2018 |
0.9820 |
2.8274 |
1.5346 |
| 2.5482 |
0.9766 |
| X7 |
0.9766 |
1.2171 |
2.8274 |
0.9820 |
3.6123 |
2.5482 |
| 3.3332 |
| X8 |
2.5482 |
2.8274 |
1.2171 |
3.6123 |
0.9820 |
0.9766 |
3.3332 |
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Maximum atom distance is 4.1128Å
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 |
103.166 |
|
H1 |
O3 |
H5 |
120.650 |
|
H1 |
O3 |
H6 |
62.025 |
|
O2 |
H1 |
O3 |
117.975 |
|
H5 |
O3 |
H6 |
103.166 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.