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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

HF/3-21G


Point group is C1
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
H1 -1.0622 0.4213 -0.1563   1.0558 0.4353 0.1608
O2 -1.8545 -0.1406 -0.1023   1.8588 -0.1044 0.0583
O3 0.7059 0.7435 0.0420   -0.7224 0.7285 0.0157
H4 -2.2398 -0.0231 0.7757   2.2235 0.0735 -0.8184
H5 1.3920 1.3853 -0.1754   -1.4175 1.3407 0.2840
C6 1.2010 -0.6202 0.0071   -1.1873 -0.6458 -0.0210
H7 1.8773 -0.8150 0.8299   -1.8759 -0.8069 -0.8408
H8 0.3187 -1.2294 0.0959   -0.2941 -1.2285 -0.1627
H9 1.6970 -0.8407 -0.9302   -1.6592 -0.9324 0.9108
Atom - Atom Distances (Å)
  H1 O2 O3 H4 H5 C6 H7 H8 H9
H1 0.9729 1.8081 1.5662 2.6367 2.4967 3.3379 2.1669 3.1313
O2 0.9729 2.7126 0.9660 3.5880 3.0949 3.9052 2.4388 3.7134
O3 1.8081 2.7126 3.1310 0.9643 1.4512 2.1028 2.0113 2.1065
H4 1.5662 0.9660 3.1310 4.0098 3.5759 4.1930 2.9092 4.3678
H5 2.6367 3.5880 0.9643 4.0098 2.0228 2.4673 2.8394 2.3703
C6 2.4967 3.0949 1.4512 3.5759 2.0228 1.0827 1.0759 1.0831
H7 3.3379 3.9052 2.1028 4.1930 2.4673 1.0827 1.7719 1.7695
H8 2.1669 2.4388 2.0113 2.9092 2.8394 1.0759 1.7719 1.7618
H9 3.1313 3.7134 2.1065 4.3678 2.3703 1.0831 1.7695 1.7618
Maximum atom distance is 4.3678Å between atoms H4 and H9.
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 107.758 H1 O3 H5 142.142
H1 O3 C6 99.412 O2 H1 O3 153.280
O3 C6 H7 111.334 O3 C6 H8 104.496
O3 C6 H9 111.619 H5 O3 C6 112.167
H7 C6 H8 110.342 H7 C6 H9 109.568
H8 C6 H9 109.375

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