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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

MP2/6-311G*


Point group is C1
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
H1 -1.1081 0.3337 0.1630   -1.0948 0.3714 0.1717
O2 -1.9207 -0.1073 -0.1177   -1.9251 -0.0606 -0.0678
O3 0.7704 0.7487 0.1407   0.7928 0.7335 0.0854
H4 -2.3478 -0.4300 0.6770   -2.3410 -0.3321 0.7516
H5 0.7447 1.1687 -0.7239   0.7570 1.1109 -0.7984
C6 1.2799 -0.5752 -0.0276   1.2634 -0.6105 -0.0283
H7 2.2607 -0.5673 -0.5103   2.2320 -0.6531 -0.5334
H8 1.3871 -0.9885 0.9734   1.3842 -0.9767 0.9893
H9 0.5866 -1.1971 -0.5985   0.5405 -1.2406 -0.5513
Atom - Atom Distances (Å)
  H1 O2 O3 H4 H5 C6 H7 H8 H9
H1 0.9662 1.9240 1.5441 2.2174 2.5623 3.5517 2.9379 2.4074
O2 0.9662 2.8357 0.9582 3.0166 3.2358 4.2249 3.5928 2.7759
O3 1.9240 2.8357 3.3764 0.9616 1.4286 2.0921 2.0228 2.0896
H4 1.5441 0.9582 3.3764 3.7526 3.6983 4.7610 3.7880 3.2903
H5 2.2174 3.0166 0.9616 3.7526 1.9526 2.3146 2.8191 2.3744
C6 2.5623 3.2358 1.4286 3.6983 1.9526 1.0932 1.0883 1.0924
H7 3.5517 4.2249 2.0921 4.7610 2.3146 1.0932 1.7726 1.7908
H8 2.9379 3.5928 2.0228 3.7880 2.8191 1.0883 1.7726 1.7763
H9 2.4074 2.7759 2.0896 3.2903 2.3744 1.0924 1.7908 1.7763
Maximum atom distance is 4.7610Å 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 106.721 H1 O3 H5 94.505
H1 O3 C6 98.608 O2 H1 O3 156.380
O3 C6 H7 111.425 O3 C6 H8 106.185
O3 C6 H9 111.274 H5 O3 C6 107.959
H7 C6 H8 108.697 H7 C6 H9 110.043
H8 C6 H9 109.089

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