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Geometry for CH3OHH2O (methanol water dimer) 1A' C1

1910171554
InChI=1S/CH4O.H2O/c1-2;/h2H,1H3;1H2 INChIKey=GBMDVOWEEQVZKZ-UHFFFAOYSA-N

B3LYP_cp/aug-cc-pVTZ


Point group is Cs
Atom Internal
x (Å) y (Å) z (Å)
H1 0.0000 0.3578 0.0000
O2 -0.9628 0.2610 0.0000
O3 1.9178 0.7658 0.0000
C4 -1.2913 -1.1181 0.0000
H5 2.1545 1.2983 0.7660
H6 2.1545 1.2983 -0.7660
H7 -2.3779 -1.1932 0.0000
H8 -0.9119 -1.6334 -0.8890
H9 -0.9119 -1.6334 0.8890
Atom - Atom Distances (Å)
  H1 O2 O3 C4 H5 H6 H7 H8 H9
H1 0.9676 1.9608 1.9610 2.4725 2.4725 2.8390 2.3636 2.3636
O2 0.9676 2.9245 1.4177 3.3735 3.3735 2.0291 2.0932 2.0932
O3 1.9608 2.9245 3.7212 0.9625 0.9625 4.7213 3.8149 3.8149
C4 1.9610 1.4177 3.7212 4.2778 4.2778 1.0892 1.0954 1.0954
H5 2.4725 3.3735 0.9625 4.2778 1.5321 5.2285 4.5538 4.2442
H6 2.4725 3.3735 0.9625 4.2778 1.5321 5.2285 4.2442 4.5538
H7 2.8390 2.0291 4.7213 1.0892 5.2285 5.2285 1.7701 1.7701
H8 2.3636 2.0932 3.8149 1.0954 4.5538 4.2442 1.7701 1.7780
H9 2.3636 2.0932 3.8149 1.0954 4.2442 4.5538 1.7701 1.7780
Maximum atom distance is 5.2285Å between atoms H5 and H7.
picture of methanol water 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.