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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/6-31G*


Point group is Cs
Atom Internal
x (Å) y (Å) z (Å)
H1 0.0000 0.2698 0.0000
O2 -0.9182 -0.0637 0.0000
O3 1.5604 1.3592 0.0000
C4 -0.8671 -1.4752 0.0000
H5 1.3458 1.9161 0.7650
H6 1.3458 1.9161 -0.7650
H7 -1.8991 -1.8410 0.0000
H8 -0.3641 -1.8867 -0.8911
H9 -0.3641 -1.8867 0.8911
Atom - Atom Distances (Å)
  H1 O2 O3 C4 H5 H6 H7 H8 H9
H1 0.9769 1.9031 1.9485 2.2598 2.2598 2.8393 2.3616 2.3616
O2 0.9769 2.8580 1.4124 3.1033 3.1033 2.0300 2.1034 2.1034
O3 1.9031 2.8580 3.7318 0.9703 0.9703 4.7127 3.8773 3.8773
C4 1.9485 1.4124 3.7318 4.1211 4.1211 1.0949 1.1029 1.1029
H5 2.2598 3.1033 0.9703 4.1211 1.5299 5.0230 4.4864 4.1715
H6 2.2598 3.1033 0.9703 4.1211 1.5299 5.0230 4.1715 4.4864
H7 2.8393 2.0300 4.7127 1.0949 5.0230 5.0230 1.7755 1.7755
H8 2.3616 2.1034 3.8773 1.1029 4.4864 4.1715 1.7755 1.7822
H9 2.3616 2.1034 3.8773 1.1029 4.1715 4.4864 1.7755 1.7822
Maximum atom distance is 5.0230Å 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.