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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

HF_cp/aug-cc-pVTZ


Point group is Cs
Atom Internal
x (Å) y (Å) z (Å)
H1 0.0000 0.4114 0.0000
O2 -0.9384 0.5009 0.0000
O3 2.1002 0.2740 0.0000
C4 -1.5399 -0.7578 0.0000
H5 2.5526 0.6089 0.7548
H6 2.5526 0.6089 -0.7548
H7 -2.6110 -0.6111 0.0000
H8 -1.2748 -1.3349 -0.8817
H9 -1.2748 -1.3349 0.8817
Atom - Atom Distances (Å)
  H1 O2 O3 C4 H5 H6 H7 H8 H9
H1 0.9426 2.1047 1.9335 2.6691 2.6691 2.8041 2.3350 2.3350
O2 0.9426 3.0470 1.3950 3.5732 3.5732 2.0085 2.0641 2.0641
O3 2.1047 3.0470 3.7835 0.9415 0.9415 4.7937 3.8414 3.8414
C4 1.9335 1.3950 3.7835 4.3801 4.3801 1.0811 1.0866 1.0866
H5 2.6691 3.5732 0.9415 4.3801 1.5096 5.3592 4.5940 4.2945
H6 2.6691 3.5732 0.9415 4.3801 1.5096 5.3592 4.2945 4.5940
H7 2.8041 2.0085 4.7937 1.0811 5.3592 5.3592 1.7569 1.7569
H8 2.3350 2.0641 3.8414 1.0866 4.5940 4.2945 1.7569 1.7634
H9 2.3350 2.0641 3.8414 1.0866 4.2945 4.5940 1.7569 1.7634
Maximum atom distance is 5.3592Å 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.