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 H2OCH3OH (water methanol dimer) 1A C1

1910171554
InChI=1S/CH4O.H2O/c1-2;/h2H,1H3;1H2 INChIKey=GBMDVOWEEQVZKZ-UHFFFAOYSA-N

B3LYPultrafine_cp/6-31G*


Point group is C1
Atom Internal
x (Å) y (Å) z (Å)
H1 -1.1017 0.3364 0.1619
O2 -1.9227 -0.1120 -0.1209
O3 0.7687 0.7519 0.1412
H4 -2.3245 -0.4096 0.7081
H5 0.7361 1.1666 -0.7353
C6 1.2800 -0.5745 -0.0272
H7 2.2578 -0.5709 -0.5262
H8 1.4058 -0.9869 0.9768
H9 0.5788 -1.2077 -0.5841
Atom - Atom Distances (Å)
  H1 O2 O3 H4 H5 C6 H7 H8 H9
H1 0.9773 1.9161 1.5330 2.2072 2.5569 3.5472 2.9500 2.4010
O2 0.9773 2.8387 0.9681 3.0136 3.2372 4.2250 3.6123 2.7699
O3 1.9161 2.8387 3.3523 0.9702 1.4314 2.1006 2.0316 2.0982
H4 1.5330 0.9681 3.3523 3.7330 3.6824 4.7483 3.7842 3.2766
H5 2.2072 3.0136 0.9702 3.7330 1.9567 2.3191 2.8315 2.3844
C6 2.5569 3.2372 1.4314 3.6824 1.9567 1.0977 1.0927 1.0967
H7 3.5472 4.2250 2.1006 4.7483 2.3191 1.0977 1.7770 1.7966
H8 2.9500 3.6123 2.0316 3.7842 2.8315 1.0927 1.7770 1.7802
H9 2.4010 2.7699 2.0982 3.2766 2.3844 1.0967 1.7966 1.7802
Maximum atom distance is 4.7483Å between atoms H4 and H7.
picture of water methanol 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

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