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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

MP2/6-31G*


Point group is C1
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
H1 -1.1081 0.3403 0.1542   1.1047 -0.3519 0.1531
O2 -1.9276 -0.1154 -0.1209   1.9259 0.0645 -0.1741
O3 0.7739 0.7528 0.1395   -0.7850 -0.7236 0.2129
H4 -2.3474 -0.3772 0.7114   2.3714 0.3777 0.6265
H5 0.7472 1.1627 -0.7417   -0.7884 -1.1977 -0.6359
C6 1.2825 -0.5773 -0.0250   -1.2710 0.6014 -0.0377
H7 2.2610 -0.5738 -0.5155   -2.2613 0.5830 -0.5036
H8 1.3969 -0.9830 0.9797   -1.3524 1.0823 0.9367
H9 0.5847 -1.2046 -0.5869   -0.5752 1.1706 -0.6606
Atom - Atom Distances (Å)
  H1 O2 O3 H4 H5 C6 H7 H8 H9
H1 0.9771 1.9268 1.5365 2.2184 2.5669 3.5546 2.9509 2.4087
O2 0.9771 2.8495 0.9682 3.0288 3.2445 4.2320 3.6078 2.7776
O3 1.9268 2.8495 3.3684 0.9722 1.4334 2.0976 2.0266 2.0964
H4 1.5365 0.9682 3.3684 3.7496 3.7092 4.7729 3.8025 3.3117
H5 2.2184 3.0288 0.9722 3.7496 1.9564 2.3147 2.8265 2.3779
C6 2.5669 3.2445 1.4334 3.7092 1.9564 1.0945 1.0896 1.0937
H7 3.5546 4.2320 2.0976 4.7729 2.3147 1.0945 1.7748 1.7925
H8 2.9509 3.6078 2.0266 3.8025 2.8265 1.0896 1.7748 1.7785
H9 2.4087 2.7776 2.0964 3.3117 2.3779 1.0937 1.7925 1.7785
Maximum atom distance is 4.7729Å 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 104.341 H1 O3 H5 94.036
H1 O3 C6 98.558 O2 H1 O3 156.465
O3 C6 H7 111.447 O3 C6 H8 106.075
O3 C6 H9 111.399 H5 O3 C6 107.272
H7 C6 H8 108.695 H7 C6 H9 109.997
H8 C6 H9 109.096

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