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


Point group is C1
Atom Internal
x (Å) y (Å) z (Å)
H1 1.1427 0.2217 -0.0198
O2 2.0019 -0.2081 0.0967
O3 -0.6857 0.7036 -0.0955
H4 2.5563 0.1720 -0.5853
H5 -0.9781 1.2850 0.6091
C6 -1.4138 -0.5192 -0.0034
H7 -2.4803 -0.3557 -0.1514
H8 -1.0402 -1.1597 -0.7947
H9 -1.2473 -1.0124 0.9533
Atom - Atom Distances (Å)
  H1 O2 O3 H4 H5 C6 H7 H8 H9
H1 0.9678 1.8923 1.5234 2.4543 2.6617 3.6711 2.6969 2.8604
O2 0.9678 2.8446 0.9576 3.3723 3.4314 4.4916 3.3098 3.4552
O3 1.8923 2.8446 3.3216 0.9592 1.4262 2.0848 2.0215 2.0881
H4 1.5234 0.9576 3.3216 3.8933 4.0717 5.0828 3.8408 4.2706
H5 2.4543 3.3723 0.9592 3.8933 1.9545 2.3510 2.8198 2.3385
C6 2.6617 3.4314 1.4262 4.0717 1.9545 1.0891 1.0844 1.0892
H7 3.6711 4.4916 2.0848 5.0828 2.3510 1.0891 1.7704 1.7810
H8 2.6969 3.3098 2.0215 3.8408 2.8198 1.0844 1.7704 1.7664
H9 2.8604 3.4552 2.0881 4.2706 2.3385 1.0892 1.7810 1.7664
Maximum atom distance is 5.0828Å 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

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