return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry

Geometry for H2OCH3OH (water methanol dimer) 1A C1

1910171554
InChI=1S/CH4O.H2O/c1-2;/h2H,1H3;1H2 INChIKey=GBMDVOWEEQVZKZ-UHFFFAOYSA-N

PBEPBEultrafine_cp/aug-cc-pVTZ


Point group is C1
Atom Internal
x (Å) y (Å) z (Å)
H1 1.1687 0.1325 -0.0507
O2 2.0754 -0.2116 0.1071
O3 -0.6388 0.6596 -0.1055
H4 2.5882 0.0911 -0.6576
H5 -0.7906 1.2443 0.6540
C6 -1.5319 -0.4611 0.0023
H7 -2.5848 -0.1405 -0.0334
H8 -1.3294 -1.1047 -0.8611
H9 -1.3537 -1.0400 0.9220
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

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