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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

B3LYP/6-31G(2df,p)


Point group is C1
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
H1 -1.1208 0.3627 0.1410   -1.1087 0.3980 0.1420
O2 -1.9325 -0.1010 -0.1191   -1.9367 -0.0630 -0.0664
O3 0.7819 0.7500 0.1442   0.8016 0.7393 0.0737
H4 -2.2747 -0.4533 0.7075   -2.2657 -0.3497 0.7904
H5 0.7966 1.1826 -0.7157   0.8043 1.1115 -0.8141
C6 1.2689 -0.5810 -0.0305   1.2546 -0.6117 -0.0202
H7 2.2432 -0.5943 -0.5344   2.2154 -0.6826 -0.5446
H8 1.3932 -1.0037 0.9696   1.3946 -0.9677 1.0035
H9 0.5545 -1.1994 -0.5865   0.5130 -1.2496 -0.5152
Atom - Atom Distances (Å)
  H1 O2 O3 H4 H5 C6 H7 H8 H9
H1 0.9703 1.9417 1.5225 2.2545 2.5750 3.5621 2.9789 2.4034
O2 0.9703 2.8568 0.9615 3.0744 3.2384 4.2252 3.6139 2.7587
O3 1.9417 2.8568 3.3328 0.9627 1.4280 2.0983 2.0323 2.0942
H4 1.5225 0.9615 3.3328 3.7596 3.6218 4.6876 3.7182 3.1993
H5 2.2545 3.0744 0.9627 3.7596 1.9500 2.2984 2.8241 2.3977
C6 2.5750 3.2384 1.4280 3.6218 1.9500 1.0970 1.0928 1.0963
H7 3.5621 4.2252 2.0983 4.6876 2.2984 1.0970 1.7753 1.7945
H8 2.9789 3.6139 2.0323 3.7182 2.8241 1.0928 1.7753 1.7785
H9 2.4034 2.7587 2.0942 3.1993 2.3977 1.0963 1.7945 1.7785
Maximum atom distance is 4.6876Å 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 104.025 H1 O3 H5 95.921
H1 O3 C6 98.517 O2 H1 O3 156.269
O3 C6 H7 111.742 O3 C6 H8 106.696
O3 C6 H9 111.447 H5 O3 C6 107.714
H7 C6 H8 108.334 H7 C6 H9 109.814
H8 C6 H9 108.667

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