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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

HF/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 1.3229 0.0949 0.0306   -1.3246 0.0744 -0.0043
O2 2.2230 -0.1833 0.1046   -2.2213 -0.2143 -0.0786
O3 -0.6713 0.5882 -0.0782   0.6632 0.5943 0.0988
H4 2.6352 0.0409 -0.7091   -2.6232 -0.0404 0.7523
H5 -0.9458 1.3383 0.4155   0.9176 1.3739 -0.3586
C6 -1.6327 -0.4302 0.0024   1.6390 -0.4023 -0.0514
H7 -2.5776 -0.1165 -0.4265   2.5859 -0.0963 0.3784
H8 -1.2582 -1.2702 -0.5620   1.2873 -1.2772 0.4733
H9 -1.7935 -0.7459 1.0267   1.7874 -0.6605 -1.0936
Atom - Atom Distances (Å)
  H1 O2 O3 H4 H5 C6 H7 H8 H9
H1 0.9450 2.0572 1.5073 2.6156 3.0020 3.9328 2.9794 3.3780
O2 0.9450 3.0009 0.9393 3.5289 3.8649 4.8303 3.7073 4.1592
O3 2.0572 3.0009 3.4103 0.9390 1.4029 2.0620 2.0080 2.0640
H4 1.5073 0.9393 3.4103 3.9713 4.3524 5.2228 4.1109 4.8213
H5 2.6156 3.5289 0.9390 3.9713 1.9416 2.3426 2.8031 2.3315
C6 3.0020 3.8649 1.4029 4.3524 1.9416 1.0840 1.0791 1.0839
H7 3.9328 4.8303 2.0620 5.2228 2.3426 1.0840 1.7578 1.7672
H8 2.9794 3.7073 2.0080 4.1109 2.8031 1.0791 1.7578 1.7566
H9 3.3780 4.1592 2.0640 4.8213 2.3315 1.0839 1.7672 1.7566
Maximum atom distance is 5.2228Å 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 106.257 H1 O3 H5 116.559
H1 O3 C6 119.158 O2 H1 O3 176.418
O3 C6 H7 111.379 O3 C6 H8 107.289
O3 C6 H9 111.557 H5 O3 C6 110.443
H7 C6 H8 108.711 H7 C6 H9 109.205
H8 C6 H9 108.606

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