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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_cp_opt/6-311+G(3df,2pd)


Point group is C1
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
H1 1.2232 0.1102 -0.0275   -1.2243 0.0830 0.0570
O2 2.1311 -0.2023 0.1080   -2.1285 -0.2380 -0.0835
O3 -0.6376 0.6239 -0.0985   0.6273 0.6286 0.1299
H4 2.6136 0.0672 -0.6766   -2.6008 -0.0329 0.7264
H5 -0.8348 1.2879 0.5670   0.7988 1.3406 -0.4916
C6 -1.5826 -0.4418 0.0037   1.5904 -0.4080 -0.0626
H7 -2.5988 -0.0913 -0.1885   2.6032 -0.0508 0.1352
H8 -1.3138 -1.1714 -0.7556   1.3504 -1.1934 0.6493
H9 -1.5422 -0.9241 0.9825   1.5404 -0.8227 -1.0714
Atom - Atom Distances (Å)
  H1 O2 O3 H4 H5 C6 H7 H8 H9
H1 0.9698 1.9316 1.5351 2.4444 2.8597 3.8306 2.9341 3.1204
O2 0.9698 2.8967 0.9597 3.3508 3.7229 4.7405 3.6814 3.8443
O3 1.9316 2.8967 3.3487 0.9605 1.4280 2.0895 2.0279 2.0936
H4 1.5351 0.9597 3.3487 3.8636 4.2813 5.2376 4.1188 4.5832
H5 2.4444 3.3508 0.9605 3.8636 1.9668 2.3632 2.8332 2.3592
C6 2.8597 3.7229 1.4280 4.2813 1.9668 1.0920 1.0868 1.0919
H7 3.8306 4.7405 2.0895 5.2376 2.3632 1.0920 1.7718 1.7836
H8 2.9341 3.6814 2.0279 4.1188 2.8332 1.0868 1.7718 1.7704
H9 3.1204 3.8443 2.0936 4.5832 2.3592 1.0919 1.7836 1.7704
Maximum atom distance is 5.2376Å 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 105.418 H1 O3 H5 110.862
H1 O3 C6 115.877 O2 H1 O3 173.090
O3 C6 H7 111.332 O3 C6 H8 106.700
O3 C6 H9 111.671 H5 O3 C6 109.297
H7 C6 H8 108.822 H7 C6 H9 109.511
H8 C6 H9 108.696

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