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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

MP2/TZVP


Point group is C1
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
H1 1.2121 0.1957 0.0276   1.2067 0.2280 0.0132
O2 2.0949 -0.1873 0.1082   2.1009 -0.1333 0.0612
O3 -0.7086 0.6879 -0.1000   -0.7287 0.6715 -0.0578
H4 2.5326 0.0549 -0.7100   2.5156 0.1547 -0.7541
H5 -1.0080 1.2978 0.5796   -1.0311 1.2440 0.6525
C6 -1.4731 -0.5083 0.0013   -1.4585 -0.5487 0.0073
H7 -2.5327 -0.3309 -0.1942   -2.5262 -0.3928 -0.1608
H8 -1.0905 -1.1883 -0.7544   -1.0727 -1.1858 -0.7834
H9 -1.3652 -0.9842 0.9782   -1.3185 -1.0616 0.9611
Atom - Atom Distances (Å)
  H1 O2 O3 H4 H5 C6 H7 H8 H9
H1 0.9656 1.9869 1.5190 2.5394 2.7761 3.7882 2.7981 2.9897
O2 0.9656 2.9443 0.9590 3.4721 3.5840 4.6397 3.4486 3.6556
O3 1.9869 2.9443 3.3583 0.9610 1.4233 2.0915 2.0234 2.0951
H4 1.5190 0.9590 3.3583 3.9679 4.1071 5.1061 3.8307 4.3729
H5 2.5394 3.4721 0.9610 3.9679 1.9526 2.3613 2.8226 2.3438
C6 2.7761 3.5840 1.4233 4.1071 1.9526 1.0921 1.0862 1.0920
H7 3.7882 4.6397 2.0915 5.1061 2.3613 1.0921 1.7689 1.7789
H8 2.7981 3.4486 2.0234 3.8307 2.8226 1.0862 1.7689 1.7661
H9 2.9897 3.6556 2.0951 4.3729 2.3438 1.0920 1.7789 1.7661
Maximum atom distance is 5.1061Å 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 104.228 H1 O3 H5 114.394
H1 O3 C6 107.847 O2 H1 O3 170.875
O3 C6 H7 111.832 O3 C6 H8 106.707
O3 C6 H9 112.137 H5 O3 C6 108.400
H7 C6 H8 108.602 H7 C6 H9 109.077
H8 C6 H9 108.349

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