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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/6-31+G**


Point group is C1
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
H1 1.1434 0.1400 -0.0504   -1.1475 -0.1121 -0.0174
O2 2.0509 -0.2114 0.1077   -2.0416 0.2678 0.1505
O3 -0.6332 0.6669 -0.1054   0.6135 -0.6862 -0.0975
H4 2.5758 0.0829 -0.6553   -2.5929 -0.0390 -0.5886
H5 -0.8028 1.2607 0.6478   0.7873 -1.2579 0.6716
C6 -1.5113 -0.4683 0.0024   1.5220 0.4290 -0.0511
H7 -2.5718 -0.1632 -0.0504   2.5730 0.0950 -0.1192
H8 -1.2851 -1.1163 -0.8562   1.2904 1.0527 -0.9260
H9 -1.3333 -1.0385 0.9320   1.3820 1.0351 0.8621
Atom - Atom Distances (Å)
  H1 O2 O3 H4 H5 C6 H7 H8 H9
H1 0.9859 1.8539 1.5559 2.3518 2.7240 3.7276 2.8505 2.9134
O2 0.9859 2.8322 0.9718 3.2561 3.5730 4.6257 3.5884 3.5800
O3 1.8539 2.8322 3.3077 0.9740 1.4392 2.1096 2.0417 2.1153
H4 1.5559 0.9718 3.3077 3.8079 4.1762 5.1889 4.0479 4.3656
H5 2.3518 3.2561 0.9740 3.8079 1.9768 2.3758 2.8539 2.3766
C6 2.7240 3.5730 1.4392 4.1762 1.9768 1.1048 1.0992 1.1050
H7 3.7276 4.6257 2.1096 5.1889 2.3758 1.1048 1.7925 1.8070
H8 2.8505 3.5884 2.0417 4.0479 2.8539 1.0992 1.7925 1.7905
H9 2.9134 3.5800 2.1153 4.3656 2.3766 1.1050 1.8070 1.7905
Maximum atom distance is 5.1889Å 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 105.269 H1 O3 H5 108.490
H1 O3 C6 110.993 O2 H1 O3 171.168
O3 C6 H7 111.360 O3 C6 H8 106.317
O3 C6 H9 111.825 H5 O3 C6 108.461
H7 C6 H8 108.841 H7 C6 H9 109.717
H8 C6 H9 108.651

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