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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

PBEPBEultrafine/aug-cc-pVTZ


Point group is C1
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
H1 1.1687 0.1325 -0.0507   -1.1722 0.1073 -0.0191
O2 2.0754 -0.2116 0.1071   -2.0674 -0.2686 0.1318
O3 -0.6388 0.6596 -0.1055   0.6212 0.6805 -0.0720
H4 2.5882 0.0911 -0.6576   -2.6026 0.0731 -0.6003
H5 -0.7906 1.2443 0.6540   0.7753 1.2154 0.7228
C6 -1.5319 -0.4611 0.0023   1.5418 -0.4229 -0.0586
H7 -2.5848 -0.1405 -0.0334   2.5861 -0.0753 -0.0923
H8 -1.3294 -1.1047 -0.8611   1.3362 -1.0108 -0.9602
H9 -1.3537 -1.0400 0.9220   1.3958 -1.0675 0.8223
Atom - Atom Distances (Å)
  H1 O2 O3 H4 H5 C6 H7 H8 H9
H1 0.9826 1.8836 1.5443 2.3604 2.7656 3.7635 2.9031 2.9467
O2 0.9826 2.8585 0.9691 3.2608 3.6175 4.6629 3.6507 3.6206
O3 1.8836 2.8585 3.3228 0.9704 1.4371 2.1054 2.0398 2.1108
H4 1.5443 0.9691 3.3228 3.8035 4.2090 5.2157 4.1011 4.3946
H5 2.3604 3.2608 0.9704 3.8035 1.9704 2.3684 2.8466 2.3678
C6 2.7656 3.6175 1.4371 4.2090 1.9704 1.1012 1.0958 1.1013
H7 3.7635 4.6629 2.1054 5.2157 2.3684 1.1012 1.7862 1.7993
H8 2.9031 3.6507 2.0398 4.1011 2.8466 1.0958 1.7862 1.7845
H9 2.9467 3.6206 2.1108 4.3946 2.3678 1.1013 1.7993 1.7845
Maximum atom distance is 5.2157Å 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 104.608 H1 O3 H5 107.218
H1 O3 C6 112.084 O2 H1 O3 171.193
O3 C6 H7 111.397 O3 C6 H8 106.504
O3 C6 H9 111.836 H5 O3 C6 108.294
H7 C6 H8 108.789 H7 C6 H9 109.566
H8 C6 H9 108.626

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