return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry

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
Maximum atom distance is 4.1128Å between atoms H4 and H5.
picture of water dimer
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

For information on specific bond angles or dihedrals see the geometry comparison page in section Comparisons > Geometry > Bonds, angles.