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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

PBEPBE/aug-cc-pVTZ


Point group is C1
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
H1 1.1668 0.1373 -0.0507   -1.1704 0.1121 -0.0188
O2 2.0717 -0.2116 0.1069   -2.0636 -0.2686 0.1317
O3 -0.6416 0.6633 -0.1055   0.6239 0.6843 -0.0721
H4 2.5869 0.0919 -0.6558   -2.6013 0.0735 -0.5984
H5 -0.7957 1.2447 0.6559   0.7804 1.2162 0.7243
C6 -1.5260 -0.4645 0.0021   1.5359 -0.4264 -0.0588
H7 -2.5814 -0.1518 -0.0292   2.5830 -0.0868 -0.0889
H8 -1.3213 -1.1042 -0.8637   1.3281 -1.0105 -0.9623
H9 -1.3401 -1.0444 0.9197   1.3825 -1.0717 0.8202
Atom - Atom Distances (Å)
  H1 O2 O3 H4 H5 C6 H7 H8 H9
H1 0.9826 1.8841 1.5443 2.3616 2.7597 3.7593 2.8970 2.9364
O2 0.9826 2.8588 0.9691 3.2625 3.6081 4.6554 3.6402 3.6048
O3 1.8841 2.8588 3.3245 0.9704 1.4372 2.1055 2.0398 2.1107
H4 1.5443 0.9691 3.3245 3.8068 4.2021 5.2118 4.0924 4.3812
H5 2.3616 3.2625 0.9704 3.8068 1.9703 2.3682 2.8465 2.3677
C6 2.7597 3.6081 1.4372 4.2021 1.9703 1.1012 1.0957 1.1012
H7 3.7593 4.6554 2.1055 5.2118 2.3682 1.1012 1.7863 1.7994
H8 2.8970 3.6402 2.0398 4.0924 2.8465 1.0957 1.7863 1.7844
H9 2.9364 3.6048 2.1107 4.3812 2.3677 1.1012 1.7994 1.7844
Maximum atom distance is 5.2118Å 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
H1 O2 H4 104.607 H1 O3 H5 107.268
H1 O3 C6 111.676 O2 H1 O3 171.024
O3 C6 H7 111.396 O3 C6 H8 106.496
O3 C6 H9 111.825 H5 O3 C6 108.282
H7 C6 H8 108.799 H7 C6 H9 109.574
H8 C6 H9 108.628

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