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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

B3LYP_cp/aug-cc-pVTZ


Point group is C1
Atom Internal
x (Å) y (Å) z (Å)
H1 1.2130 0.1140 -0.0276
O2 2.1207 -0.2039 0.1080
O3 -0.6311 0.6251 -0.0980
H4 2.6063 0.0670 -0.6754
H5 -0.8326 1.2917 0.5647
C6 -1.5776 -0.4424 0.0035
H7 -2.5927 -0.0927 -0.1961
H8 -1.3033 -1.1749 -0.7515
H9 -1.5419 -0.9201 0.9849
Atom - Atom Distances (Å)
  H1 O2 O3 H4 H5 C6 H7 H8 H9
H1 0.9712 1.9150 1.5372 2.4336 2.8457 3.8151 2.9184 3.1120
O2 0.9712 2.8813 0.9607 3.3418 3.7074 4.7245 3.6613 3.8336
O3 1.9150 2.8813 3.3355 0.9613 1.4303 2.0911 2.0295 2.0953
H4 1.5372 0.9607 3.3355 3.8554 4.2691 5.2235 4.1028 4.5759
H5 2.4336 3.3418 0.9613 3.8554 1.9690 2.3650 2.8351 2.3604
C6 2.8457 3.7074 1.4303 4.2691 1.9690 1.0921 1.0870 1.0921
H7 3.8151 4.7245 2.0911 5.2235 2.3650 1.0921 1.7727 1.7843
H8 2.9184 3.6613 2.0295 4.1028 2.8351 1.0870 1.7727 1.7712
H9 3.1120 3.8336 2.0953 4.5759 2.3604 1.0921 1.7843 1.7712
Maximum atom distance is 5.2235Å 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

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