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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/6-31+G**


Point group is C1
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
H1 1.1809 0.1200 -0.0343   -1.1839 -0.0917 -0.0040
O2 2.0887 -0.2070 0.1073   -2.0800 0.2616 0.1485
O3 -0.6295 0.6410 -0.1009   0.6113 -0.6590 -0.0961
H4 2.5959 0.0736 -0.6630   -2.6117 -0.0286 -0.6015
H5 -0.8196 1.2857 0.5924   0.8021 -1.2878 0.6115
C6 -1.5497 -0.4527 0.0033   1.5598 0.4141 -0.0453
H7 -2.5831 -0.1170 -0.1436   2.5811 0.0489 -0.2055
H8 -1.2890 -1.1535 -0.7914   1.2975 1.0977 -0.8543
H9 -1.4607 -0.9646 0.9688   1.5057 0.9559 0.9063
Atom - Atom Distances (Å)
  H1 O2 O3 H4 H5 C6 H7 H8 H9
H1 0.9753 1.8850 1.5491 2.3987 2.7903 3.7731 2.8802 3.0266
O2 0.9753 2.8550 0.9641 3.3048 3.6482 4.6794 3.6211 3.7302
O3 1.8850 2.8550 3.3228 0.9657 1.4331 2.0960 2.0327 2.1007
H4 1.5491 0.9641 3.3228 3.8356 4.2317 5.2085 4.0761 4.4940
H5 2.3987 3.3048 0.9657 3.8356 1.9754 2.3705 2.8434 2.3699
C6 2.7903 3.6482 1.4331 4.2317 1.9754 1.0964 1.0911 1.0964
H7 3.7731 4.6794 2.0960 5.2085 2.3705 1.0964 1.7801 1.7932
H8 2.8802 3.6211 2.0327 4.0761 2.8434 1.0911 1.7801 1.7786
H9 3.0266 3.7302 2.1007 4.4940 2.3699 1.0964 1.7932 1.7786
Maximum atom distance is 5.2085Å 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 106.025 H1 O3 H5 110.383
H1 O3 C6 113.780 O2 H1 O3 172.648
O3 C6 H7 111.213 O3 C6 H8 106.484
O3 C6 H9 111.600 H5 O3 C6 109.323
H7 C6 H8 108.924 H7 C6 H9 109.719
H8 C6 H9 108.790

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