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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/aug-cc-pVTZ


Point group is C1
Atom Internal
x (Å) y (Å) z (Å)
H1 1.3314 0.0988 0.0294
O2 2.2312 -0.1820 0.1045
O3 -0.6704 0.5841 -0.0717
H4 2.6447 0.0338 -0.7118
H5 -0.9659 1.3537 0.3792
C6 -1.6402 -0.4294 0.0014
H7 -2.5637 -0.1286 -0.4805
H8 -1.2438 -1.2899 -0.5157
H9 -1.8480 -0.7081 1.0284
Atom - Atom Distances (Å)
  H1 O2 O3 H4 H5 C6 H7 H8 H9
H1 0.9456 2.0623 1.5094 2.6411 3.0183 3.9350 2.9761 3.4289
O2 0.9456 3.0063 0.9402 3.5575 3.8807 4.8308 3.6997 4.2155
O3 2.0623 3.0063 3.4209 0.9397 1.4045 2.0639 2.0094 2.0656
H4 1.5094 0.9402 3.4209 3.9961 4.3684 5.2161 4.1123 4.8747
H5 2.6411 3.5575 0.9397 3.9961 1.9434 2.3429 2.8048 2.3347
C6 3.0183 3.8807 1.4045 4.3684 1.9434 1.0843 1.0794 1.0842
H7 3.9350 4.8308 2.0639 5.2161 2.3429 1.0843 1.7584 1.7678
H8 2.9761 3.6997 2.0094 4.1123 2.8048 1.0794 1.7584 1.7572
H9 3.4289 4.2155 2.0656 4.8747 2.3347 1.0842 1.7678 1.7572
Maximum atom distance is 5.2161Å 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.