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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

PBEPBE_cp/aug-cc-pVTZ


Point group is C1
Atom Internal
x (Å) y (Å) z (Å)
H1 -0.1883 0.3004 0.0000
O2 0.7117 0.6858 -0.0000
O3 -2.0352 -0.2347 0.0000
C4 1.6531 -0.3811 0.0000
H5 -2.4633 0.1768 -0.7683
H6 -2.4633 0.1769 0.7683
H7 2.6555 0.0674 -0.0000
H8 1.5643 -1.0218 0.8960
H9 1.5643 -1.0218 -0.8960
Atom - Atom Distances (Å)
  H1 O2 O3 C4 H5 H6 H7 H8 H9
H1 0.9791 1.9228 1.9635 2.4044 2.4044 2.8533 2.3712 2.3712
O2 0.9791 2.8970 1.4229 3.3061 3.3061 2.0398 2.1085 2.1085
O3 1.9228 2.8970 3.6912 0.9711 0.9711 4.7004 3.7920 3.7919
C4 1.9635 1.4229 3.6912 4.2245 4.2246 1.0981 1.1050 1.1050
H5 2.4044 3.3061 0.9711 4.2245 1.5366 5.1773 4.5198 4.2041
H6 2.4044 3.3061 0.9711 4.2246 1.5366 5.1773 4.2042 4.5198
H7 2.8533 2.0398 4.7004 1.0981 5.1773 5.1773 1.7832 1.7832
H8 2.3712 2.1085 3.7920 1.1050 4.5198 4.2042 1.7832 1.7920
H9 2.3712 2.1085 3.7919 1.1050 4.2041 4.5198 1.7832 1.7920
Maximum atom distance is 5.1773Å between atoms H6 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.