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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

B3LYPultrafine_cp_opt/6-31G*


Point group is C1
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
H1 1.2071 0.0975 -0.0218   -1.2081 0.0709 0.0501
O2 2.1277 -0.2014 0.1096   -2.1251 -0.2375 -0.0848
O3 -0.6541 0.6441 -0.1049   0.6434 0.6489 0.1368
H4 2.5757 0.0795 -0.7011   -2.5628 -0.0215 0.7510
H5 -0.8249 1.2471 0.6344   0.7881 1.3040 -0.5626
C6 -1.5611 -0.4514 0.0032   1.5692 -0.4178 -0.0620
H7 -2.6075 -0.1251 -0.0736   2.6104 -0.0759 0.0180
H8 -1.3445 -1.1199 -0.8334   1.3819 -1.1458 0.7307
H9 -1.4281 -1.0119 0.9390   1.4290 -0.9161 -1.0313
Atom - Atom Distances (Å)
  H1 O2 O3 H4 H5 C6 H7 H8 H9
H1 0.9768 1.9415 1.5280 2.4251 2.8222 3.8215 2.9413 3.0163
O2 0.9768 2.9153 0.9679 3.3303 3.6987 4.7393 3.7133 3.7401
O3 1.9415 2.9153 3.3325 0.9692 1.4263 2.0997 2.0295 2.1050
H4 1.5280 0.9679 3.3325 3.8355 4.2298 5.2251 4.1018 4.4622
H5 2.4251 3.3303 0.9692 3.8355 1.9559 2.3584 2.8332 2.3579
C6 2.8222 3.6987 1.4263 4.2298 1.9559 1.0988 1.0925 1.0989
H7 3.8215 4.7393 2.0997 5.2251 2.3584 1.0988 1.7782 1.7896
H8 2.9413 3.7133 2.0295 4.1018 2.8332 1.0925 1.7782 1.7776
H9 3.0163 3.7401 2.1050 4.4622 2.3579 1.0989 1.7896 1.7776
Maximum atom distance is 5.2251Å 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 103.581 H1 O3 H5 108.143
H1 O3 C6 112.962 O2 H1 O3 174.480
O3 C6 H7 111.854 O3 C6 H8 106.613
O3 C6 H9 112.292 H5 O3 C6 107.939
H7 C6 H8 108.477 H7 C6 H9 109.039
H8 C6 H9 108.419

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