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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_cp_opt/aug-cc-pVTZ


Point group is C1
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
H1 1.1712 0.1346 -0.0505   -1.1726 0.1024 0.0822
O2 2.0769 -0.2120 0.1066   -2.0733 -0.2541 -0.0815
O3 -0.6417 0.6610 -0.1050   0.6285 0.6674 0.1389
H4 2.5918 0.0964 -0.6544   -2.5792 -0.0122 0.7089
H5 -0.7972 1.2458 0.6536   0.7549 1.3072 -0.5797
C6 -1.5310 -0.4628 0.0021   1.5408 -0.4244 -0.0638
H7 -2.5850 -0.1462 -0.0375   2.5879 -0.0859 -0.0222
H8 -1.3234 -1.1073 -0.8595   1.3659 -1.1322 0.7542
H9 -1.3534 -1.0392 0.9234   1.3573 -0.9393 -1.0198
Atom - Atom Distances (Å)
  H1 O2 O3 H4 H5 C6 H7 H8 H9
H1 0.9825 1.8885 1.5441 2.3675 2.7679 3.7666 2.9017 2.9495
O2 0.9825 2.8632 0.9691 3.2688 3.6182 4.6646 3.6466 3.6220
O3 1.8885 2.8632 3.3280 0.9704 1.4372 2.1054 2.0399 2.1107
H4 1.5441 0.9691 3.3280 3.8102 4.2120 5.2190 4.1012 4.3981
H5 2.3675 3.2688 0.9704 3.8102 1.9703 2.3688 2.8466 2.3671
C6 2.7679 3.6182 1.4372 4.2120 1.9703 1.1012 1.0958 1.1013
H7 3.7666 4.6646 2.1054 5.2190 2.3688 1.1012 1.7863 1.7994
H8 2.9017 3.6466 2.0399 4.1012 2.8466 1.0958 1.7863 1.7845
H9 2.9495 3.6220 2.1107 4.3981 2.3671 1.1013 1.7994 1.7845
Maximum atom distance is 5.2190Å 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 104.595 H1 O3 H5 107.417
H1 O3 C6 111.956 O2 H1 O3 171.098
O3 C6 H7 111.394 O3 C6 H8 106.507
O3 C6 H9 111.828 H5 O3 C6 108.285
H7 C6 H8 108.795 H7 C6 H9 109.567
H8 C6 H9 108.627

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