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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

B3LYP/6-31+G**


Point group is C1
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
H1 1.1796 0.1225 -0.0334   -1.1827 -0.0942 -0.0030
O2 2.0868 -0.2066 0.1074   -2.0781 0.2612 0.1485
O3 -0.6307 0.6430 -0.1011   0.6126 -0.6611 -0.0963
H4 2.5942 0.0711 -0.6638   -2.6100 -0.0262 -0.6024
H5 -0.8224 1.2865 0.5929   0.8049 -1.2886 0.6119
C6 -1.5466 -0.4546 0.0033   1.5567 0.4161 -0.0452
H7 -2.5815 -0.1229 -0.1417   2.5797 0.0549 -0.2038
H8 -1.2842 -1.1535 -0.7925   1.2927 1.0979 -0.8552
H9 -1.4540 -0.9671 0.9681   1.4991 0.9585 0.9059
Atom - Atom Distances (Å)
  H1 O2 O3 H4 H5 C6 H7 H8 H9
H1 0.9752 1.8849 1.5495 2.3990 2.7869 3.7707 2.8766 3.0209
O2 0.9752 2.8548 0.9640 3.3058 3.6433 4.6757 3.6152 3.7224
O3 1.8849 2.8548 3.3232 0.9656 1.4333 2.0961 2.0328 2.1008
H4 1.5495 0.9640 3.3232 3.8379 4.2270 5.2056 4.0692 4.4865
H5 2.3990 3.3058 0.9656 3.8379 1.9757 2.3708 2.8436 2.3703
C6 2.7869 3.6433 1.4333 4.2270 1.9757 1.0964 1.0911 1.0964
H7 3.7707 4.6757 2.0961 5.2056 2.3708 1.0964 1.7801 1.7933
H8 2.8766 3.6152 2.0328 4.0692 2.8436 1.0911 1.7801 1.7785
H9 3.0209 3.7224 2.1008 4.4865 2.3703 1.0964 1.7933 1.7785
Maximum atom distance is 5.2056Å 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 106.076 H1 O3 H5 110.413
H1 O3 C6 113.556 O2 H1 O3 172.650
O3 C6 H7 111.213 O3 C6 H8 106.483
O3 C6 H9 111.598 H5 O3 C6 109.335
H7 C6 H8 108.922 H7 C6 H9 109.729
H8 C6 H9 108.786

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