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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

MP2_cp_opt/aug-cc-pVTZ


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
H1 0.0000 0.4163 0.0000   -0.1110 -0.4012 0.0000
O2 -0.9666 0.3843 0.0000   0.8291 -0.6282 0.0000
O3 1.9594 0.5464 0.0000   -2.0342 -0.0039 0.0000
C4 -1.3542 -0.9804 0.0000   1.5667 0.5836 0.0000
H5 2.3086 1.0203 0.7610   -2.4971 -0.3675 0.7610
H6 2.3086 1.0203 -0.7610   -2.4971 -0.3675 -0.7610
H7 -2.4409 -1.0053 0.0000   2.6206 0.3177 0.0000
H8 -0.9967 -1.5074 -0.8876   1.3627 1.1869 -0.8876
H9 -0.9967 -1.5074 0.8876   1.3627 1.1869 0.8876
Atom - Atom Distances (Å)
  H1 O2 O3 C4 H5 H6 H7 H8 H9
H1 0.9671 1.9637 1.9454 2.5047 2.5047 2.8247 2.3413 2.3413
O2 0.9671 2.9305 1.4186 3.4221 3.4221 2.0259 2.0898 2.0898
O3 1.9637 2.9305 3.6484 0.9621 0.9621 4.6659 3.7074 3.7074
C4 1.9454 1.4186 3.6484 4.2424 4.2424 1.0870 1.0924 1.0924
H5 2.5047 3.4221 0.9621 4.2424 1.5221 5.2192 4.4758 4.1630
H6 2.5047 3.4221 0.9621 4.2424 1.5221 5.2192 4.1630 4.4758
H7 2.8247 2.0259 4.6659 1.0870 5.2192 5.2192 1.7679 1.7679
H8 2.3413 2.0898 3.7074 1.0924 4.4758 4.1630 1.7679 1.7752
H9 2.3413 2.0898 3.7074 1.0924 4.1630 4.4758 1.7679 1.7752
Maximum atom distance is 5.2192Å 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
H1 O2 C4 107.755 H1 O3 H5 113.252
H1 O3 H6 113.252 O2 H1 O3 178.100
O2 C4 H7 107.169 O2 C4 H8 112.004
O2 C4 H9 112.004 H5 O3 H6 104.553
H7 C4 H8 108.428 H7 C4 H9 108.428
H8 C4 H9 108.683

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