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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_cp_opt/6-311+G(3df,2pd)


Point group is C1
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
H1 1.1778 0.2359 -0.0161   -1.1840 0.2025 0.0183
O2 2.0302 -0.2061 0.0949   -2.0215 -0.2691 0.1211
O3 -0.7042 0.7028 -0.0915   0.6826 0.7266 -0.0665
H4 2.5932 0.1852 -0.5736   -2.6082 0.1410 -0.5149
H5 -1.0362 1.2984 0.5827   1.0113 1.2948 0.6325
C6 -1.4249 -0.5240 -0.0042   1.4385 -0.4819 -0.0586
H7 -2.4834 -0.3769 -0.2147   2.4881 -0.2935 -0.2804
H8 -1.0028 -1.1830 -0.7549   1.0199 -1.1119 -0.8358
H9 -1.3073 -0.9888 0.9738   1.3534 -1.0014 0.8950
Atom - Atom Distances (Å)
  H1 O2 O3 H4 H5 C6 H7 H8 H9
H1 0.9666 1.9406 1.5220 2.5277 2.7114 3.7174 2.7045 2.9421
O2 0.9666 2.8876 0.9576 3.4503 3.4711 4.5275 3.2979 3.5390
O3 1.9406 2.8876 3.3724 0.9589 1.4255 2.0848 2.0213 2.0881
H4 1.5220 0.9576 3.3724 3.9684 4.1197 5.1202 3.8517 4.3574
H5 2.5277 3.4503 0.9589 3.9684 1.9537 2.3531 2.8192 2.3363
C6 2.7114 3.4711 1.4255 4.1197 1.9537 1.0892 1.0845 1.0892
H7 3.7174 4.5275 2.0848 5.1202 2.3531 1.0892 1.7703 1.7805
H8 2.7045 3.2979 2.0213 3.8517 2.8192 1.0845 1.7703 1.7661
H9 2.9421 3.5390 2.0881 4.3574 2.3363 1.0892 1.7805 1.7661
Maximum atom distance is 5.1202Å 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 104.558 H1 O3 H5 117.253
H1 O3 C6 106.310 O2 H1 O3 165.878
O3 C6 H7 111.301 O3 C6 H8 106.489
O3 C6 H9 111.573 H5 O3 C6 108.453
H7 C6 H8 109.056 H7 C6 H9 109.636
H8 C6 H9 108.679

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