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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_cp_opt/6-31+G**


Point group is C1
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
H1 1.1702 0.1396 -0.0713   -1.1712 0.1096 0.1008
O2 2.0737 -0.2085 0.1083   -2.0707 -0.2474 -0.0818
O3 -0.6514 0.6694 -0.1079   0.6393 0.6763 0.1342
H4 2.6127 0.0720 -0.6500   -2.6003 -0.0225 0.7011
H5 -0.7871 1.2394 0.6702   0.7478 1.2926 -0.6123
C6 -1.5241 -0.4691 0.0034   1.5331 -0.4346 -0.0584
H7 -2.5865 -0.1652 0.0102   2.5887 -0.1076 -0.0674
H8 -1.3390 -1.0877 -0.8862   1.3786 -1.1069 0.7973
H9 -1.3045 -1.0710 0.9038   1.3086 -0.9888 -0.9878
Atom - Atom Distances (Å)
  H1 O2 O3 H4 H5 C6 H7 H8 H9
H1 0.9848 1.8974 1.5557 2.3645 2.7632 3.7700 2.9097 2.9225
O2 0.9848 2.8712 0.9717 3.2552 3.6087 4.6615 3.6618 3.5762
O3 1.8974 2.8712 3.3623 0.9741 1.4388 2.1108 2.0411 2.1164
H4 1.5557 0.9717 3.3623 3.8294 4.2229 5.2464 4.1252 4.3664
H5 2.3645 3.2552 0.9741 3.8294 1.9765 2.3762 2.8535 2.3791
C6 2.7632 3.6087 1.4388 4.2229 1.9765 1.1051 1.0992 1.1051
H7 3.7700 4.6615 2.1108 5.2464 2.3762 1.1051 1.7919 1.8063
H8 2.9097 3.6618 2.0411 4.1252 2.8535 1.0992 1.7919 1.7904
H9 2.9225 3.5762 2.1164 4.3664 2.3791 1.1051 1.8063 1.7904
Maximum atom distance is 5.2464Å 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 105.341 H1 O3 H5 106.367
H1 O3 C6 111.091 O2 H1 O3 169.432
O3 C6 H7 111.472 O3 C6 H8 106.298
O3 C6 H9 111.934 H5 O3 C6 108.464
H7 C6 H8 108.759 H7 C6 H9 109.617
H8 C6 H9 108.625

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