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Geometry for H2OCH3OH (water methanol dimer) 1A C1

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

B3LYP_cp/6-31+G**


Point group is C1
Atom Internal
x (Å) y (Å) z (Å)
H1 1.1796 0.1225 -0.0334
O2 2.0868 -0.2066 0.1074
O3 -0.6307 0.6430 -0.1011
H4 2.5942 0.0711 -0.6638
H5 -0.8224 1.2865 0.5929
C6 -1.5466 -0.4546 0.0033
H7 -2.5815 -0.1229 -0.1417
H8 -1.2842 -1.1535 -0.7925
H9 -1.4540 -0.9671 0.9681
Atom - Atom Distances (Å)
  H1 O2 O3 H4 H5 C6 H7 H8 H9
H1 0.9752 1.8849 1.5495 2.3990 2.7869 3.7707 2.8766 3.0209
O2 0.9752 2.8548 0.9640 3.3058 3.6433 4.6757 3.6152 3.7224
O3 1.8849 2.8548 3.3232 0.9656 1.4333 2.0961 2.0328 2.1008
H4 1.5495 0.9640 3.3232 3.8379 4.2270 5.2056 4.0692 4.4865
H5 2.3990 3.3058 0.9656 3.8379 1.9757 2.3708 2.8436 2.3703
C6 2.7869 3.6433 1.4333 4.2270 1.9757 1.0964 1.0911 1.0964
H7 3.7707 4.6757 2.0961 5.2056 2.3708 1.0964 1.7801 1.7933
H8 2.8766 3.6152 2.0328 4.0692 2.8436 1.0911 1.7801 1.7785
H9 3.0209 3.7224 2.1008 4.4865 2.3703 1.0964 1.7933 1.7785
Maximum atom distance is 5.2056Å 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.