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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_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 1.2236 0.1088 -0.0286   -1.2247 0.0814 0.0580
O2 2.1320 -0.2020 0.1082   -2.1294 -0.2380 -0.0835
O3 -0.6369 0.6228 -0.0989   0.6266 0.6276 0.1299
H4 2.6141 0.0646 -0.6776   -2.6013 -0.0356 0.7274
H5 -0.8308 1.2862 0.5682   0.7947 1.3387 -0.4936
C6 -1.5843 -0.4407 0.0039   1.5921 -0.4067 -0.0626
H7 -2.6001 -0.0874 -0.1848   2.6044 -0.0462 0.1316
H8 -1.3194 -1.1696 -0.7575   1.3561 -1.1911 0.6517
H9 -1.5424 -0.9249 0.9817   1.5407 -0.8239 -1.0704
Atom - Atom Distances (Å)
  H1 O2 O3 H4 H5 C6 H7 H8 H9
H1 0.9698 1.9316 1.5351 2.4419 2.8614 3.8320 2.9381 3.1209
O2 0.9698 2.8966 0.9597 3.3473 3.7254 4.7426 3.6875 3.8453
O3 1.9316 2.8966 3.3490 0.9605 1.4279 2.0895 2.0279 2.0936
H4 1.5351 0.9597 3.3490 3.8616 4.2832 5.2397 4.1233 4.5835
H5 2.4419 3.3473 0.9605 3.8616 1.9667 2.3631 2.8332 2.3593
C6 2.8614 3.7254 1.4279 4.2832 1.9667 1.0920 1.0868 1.0919
H7 3.8320 4.7426 2.0895 5.2397 2.3631 1.0920 1.7718 1.7836
H8 2.9381 3.6875 2.0279 4.1233 2.8332 1.0868 1.7718 1.7704
H9 3.1209 3.8453 2.0936 4.5835 2.3593 1.0919 1.7836 1.7704
Maximum atom distance is 5.2397Å 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 105.421 H1 O3 H5 110.667
H1 O3 C6 115.990 O2 H1 O3 173.064
O3 C6 H7 111.331 O3 C6 H8 106.702
O3 C6 H9 111.673 H5 O3 C6 109.296
H7 C6 H8 108.821 H7 C6 H9 109.508
H8 C6 H9 108.697

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