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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

CCSD(T)_cp/6-31G*


Point group is C1
Atom Internal
x (Å) y (Å) z (Å)
H1 -1.1171 0.3317 0.1050
O2 -1.9503 -0.1243 -0.1215
O3 0.7937 0.7559 0.1332
H4 -2.3999 -0.2348 0.7312
H5 0.8659 1.1896 -0.7354
C6 1.2816 -0.5881 -0.0174
H7 2.3205 -0.5979 -0.3764
H8 1.2478 -1.0373 0.9795
H9 0.6453 -1.1749 -0.6934
Atom - Atom Distances (Å)
  H1 O2 O3 H4 H5 C6 H7 H8 H9
H1 0.9764 1.9576 1.5358 2.3184 2.5720 3.5935 2.8692 2.4523
O2 0.9764 2.8930 0.9703 3.1677 3.2667 4.3045 3.5034 2.8580
O3 1.9576 2.8930 3.3968 0.9736 1.4377 2.1032 2.0342 2.1055
H4 1.5358 0.9703 3.3968 3.8530 3.7735 4.8622 3.7432 3.4910
H5 2.3184 3.1677 0.9736 3.8530 1.9618 2.3324 2.8366 2.3752
C6 2.5720 3.2667 1.4377 3.7735 1.9618 1.0991 1.0940 1.0982
H7 3.5935 4.3045 2.1032 4.8622 2.3324 1.0991 1.7838 1.7998
H8 2.8692 3.5034 2.0342 3.7432 2.8366 1.0940 1.7838 1.7833
H9 2.4523 2.8580 2.1055 3.4910 2.3752 1.0982 1.7998 1.7833
Maximum atom distance is 4.8622Å 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.