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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

PBEPBE/3-21G


Point group is C1
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
H1 -0.9503 0.5042 -0.1882   0.9351 -0.5370 -0.1730
O2 -1.7638 -0.1164 -0.1138   1.7621 0.0700 -0.1663
O3 0.7079 0.7709 0.0746   -0.7205 -0.7478 0.1505
H4 -1.9886 -0.0597 0.8669   2.0116 0.0825 0.8100
H5 1.4456 1.3222 -0.3224   -1.4789 -1.3117 -0.1850
C6 1.0877 -0.6609 0.0019   -1.0743 0.6822 -0.0211
H7 1.7583 -0.9553 0.8308   -1.7169 1.0523 0.7995
H8 0.1015 -1.1487 0.0796   -0.0772 1.1533 -0.0053
H9 1.5541 -0.9329 -0.9642   -1.5608 0.8904 -0.9932
Atom - Atom Distances (Å)
  H1 O2 O3 H4 H5 C6 H7 H8 H9
H1 1.0259 1.7000 1.5840 2.5352 2.3552 3.2411 1.9774 2.9899
O2 1.0259 2.6329 1.0077 3.5233 2.9054 3.7418 2.1407 3.5212
O3 1.7000 2.6329 2.9307 1.0028 1.4831 2.1575 2.0131 2.1675
H4 1.5840 1.0077 2.9307 3.8881 3.2517 3.8526 2.4848 4.0825
H5 2.5352 3.5233 1.0028 3.8881 2.0411 2.5719 2.8414 2.3472
C6 2.3552 2.9054 1.4831 3.2517 2.0411 1.1061 1.1030 1.1067
H7 3.2411 3.7418 2.1575 3.8526 2.5719 1.1061 1.8294 1.8068
H8 1.9774 2.1407 2.0131 2.4848 2.8414 1.1030 1.8294 1.8017
H9 2.9899 3.5212 2.1675 4.0825 2.3472 1.1067 1.8068 1.8017
Maximum atom distance is 4.0825Å between atoms H4 and H9.
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 102.321 H1 O3 H5 137.951
H1 O3 C6 95.207 O2 H1 O3 149.006
O3 C6 H7 112.050 O3 C6 H8 101.216
O3 C6 H9 112.825 H5 O3 C6 108.846
H7 C6 H8 111.816 H7 C6 H9 109.471
H8 C6 H9 109.246

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