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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/6-31G*


Point group is C1
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
H1 -1.1017 0.3364 0.1619   1.0986 -0.3474 0.1595
O2 -1.9227 -0.1120 -0.1209   1.9207 0.0604 -0.1766
O3 0.7687 0.7519 0.1412   -0.7796 -0.7221 0.2165
H4 -2.3245 -0.4096 0.7081   2.3501 0.4103 0.6173
H5 0.7361 1.1666 -0.7353   -0.7785 -1.2020 -0.6267
C6 1.2800 -0.5745 -0.0272   -1.2685 0.5988 -0.0388
H7 2.2578 -0.5709 -0.5262   -2.2590 0.5794 -0.5117
H8 1.4058 -0.9869 0.9768   -1.3595 1.0880 0.9340
H9 0.5788 -1.2077 -0.5841   -0.5697 1.1730 -0.6591
Atom - Atom Distances (Å)
  H1 O2 O3 H4 H5 C6 H7 H8 H9
H1 0.9773 1.9161 1.5330 2.2072 2.5569 3.5472 2.9500 2.4010
O2 0.9773 2.8387 0.9681 3.0136 3.2372 4.2250 3.6123 2.7699
O3 1.9161 2.8387 3.3523 0.9702 1.4314 2.1006 2.0316 2.0982
H4 1.5330 0.9681 3.3523 3.7330 3.6824 4.7483 3.7842 3.2766
H5 2.2072 3.0136 0.9702 3.7330 1.9567 2.3191 2.8315 2.3844
C6 2.5569 3.2372 1.4314 3.6824 1.9567 1.0977 1.0927 1.0967
H7 3.5472 4.2250 2.1006 4.7483 2.3191 1.0977 1.7770 1.7966
H8 2.9500 3.6123 2.0316 3.7842 2.8315 1.0927 1.7770 1.7802
H9 2.4010 2.7699 2.0982 3.2766 2.3844 1.0967 1.7966 1.7802
Maximum atom distance is 4.7483Å 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 104.000 H1 O3 H5 93.998
H1 O3 C6 98.571 O2 H1 O3 156.405
O3 C6 H7 111.634 O3 C6 H8 106.425
O3 C6 H9 111.495 H5 O3 C6 107.565
H7 C6 H8 108.436 H7 C6 H9 109.909
H8 C6 H9 108.799

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