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Geometry for H2OCH3OH (water methanol dimer) 1A C1

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

MP2/LANL2DZ


Point group is C1
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
H1 1.1265 0.2407 0.0618   -1.1334 0.2137 -0.0236
O2 2.0097 -0.2027 0.1033   -2.0057 -0.2501 -0.0705
O3 -0.6236 0.7003 -0.0640   0.6069 0.7120 0.0895
H4 2.5489 0.0049 -0.6843   -2.5316 -0.1009 0.7391
H5 -1.0803 1.4706 0.3374   1.0344 1.5153 -0.2781
C6 -1.4604 -0.5317 -0.0048   1.4731 -0.4920 -0.0569
H7 -2.3843 -0.3992 -0.5912   2.4068 -0.3677 0.5156
H8 -0.8365 -1.3158 -0.4486   0.8799 -1.3159 0.3559
H9 -1.7007 -0.7916 1.0396   1.6955 -0.6872 -1.1192
Atom - Atom Distances (Å)
  H1 O2 O3 H4 H5 C6 H7 H8 H9
H1 0.9891 1.8138 1.6234 2.5414 2.7006 3.6279 2.5567 3.1646
O2 0.9891 2.7888 0.9768 3.5217 3.4873 4.4529 3.1055 3.8717
O3 1.8138 2.7888 3.3065 0.9814 1.4905 2.1417 2.0635 2.1456
H4 1.6234 0.9768 3.3065 4.0451 4.1018 4.9507 3.6416 4.6546
H5 2.5414 3.5217 0.9814 4.0451 2.0666 2.4615 2.9054 2.4486
C6 2.7006 3.4873 1.4905 4.1018 2.0666 1.1023 1.0959 1.1027
H7 3.6279 4.4529 2.1417 4.9507 2.4615 1.1023 1.8045 1.8113
H8 2.5567 3.1055 2.0635 3.6416 2.9054 1.0959 1.8045 1.7990
H9 3.1646 3.8717 2.1456 4.6546 2.4486 1.1027 1.8113 1.7990
Maximum atom distance is 4.9507Å between atoms H4 and H7.
picture of water methanol 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 H4 111.336 H1 O3 H5 128.280
H1 O3 C6 109.240 O2 H1 O3 167.969
O3 C6 H7 110.493 O3 C6 H8 104.814
O3 C6 H9 110.783 H5 O3 C6 111.795
H7 C6 H8 110.342 H7 C6 H9 110.459
H8 C6 H9 109.815

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