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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

HF_cp/6-31G*


Point group is C1
Atom Internal
x (Å) y (Å) z (Å)
H1 1.2240 0.1905 0.0274
O2 2.0968 -0.1810 0.1063
O3 -0.7196 0.6797 -0.0992
H4 2.5409 0.0479 -0.6978
H5 -1.0049 1.2954 0.5614
C6 -1.4685 -0.5069 0.0020
H7 -2.5216 -0.3272 -0.1910
H8 -1.0877 -1.1858 -0.7466
H9 -1.3571 -0.9691 0.9776
Atom - Atom Distances (Å)
  H1 O2 O3 H4 H5 C6 H7 H8 H9
H1 0.9519 2.0082 1.5102 2.5444 2.7814 3.7874 2.7995 2.9849
O2 0.9519 2.9522 0.9467 3.4652 3.5817 4.6302 3.4464 3.6483
O3 2.0082 2.9522 3.3747 0.9470 1.4068 2.0662 2.0087 2.0699
H4 1.5102 0.9467 3.3747 3.9642 4.1076 5.1016 3.8328 4.3630
H5 2.5444 3.4652 0.9470 3.9642 1.9432 2.3450 2.8061 2.3292
C6 2.7814 3.5817 1.4068 4.1076 1.9432 1.0856 1.0800 1.0853
H7 3.7874 4.6302 2.0662 5.1016 2.3450 1.0856 1.7613 1.7702
H8 2.7995 3.4464 2.0087 3.8328 2.8061 1.0800 1.7613 1.7586
H9 2.9849 3.6483 2.0699 4.3630 2.3292 1.0853 1.7702 1.7586
Maximum atom distance is 5.1016Å 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.