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 CH3OHH2O (methanol water dimer) 1A' C1

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

HF/Def2TZVPP


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
H1 0.0000 0.3512 0.0000   0.0662 0.3449 0.0000
O2 -0.9429 0.3401 0.0000   -0.8618 0.5118 0.0000
O3 2.0102 0.5772 0.0000   2.0829 0.1878 0.0000
C4 -1.4080 -0.9741 0.0000   -1.5664 -0.6912 0.0000
H5 2.2821 1.0717 0.7533   2.4432 0.6221 0.7533
H6 2.2821 1.0717 -0.7533   2.4432 0.6221 -0.7533
H7 -2.4889 -0.9467 0.0000   -2.6228 -0.4604 0.0000
H8 -1.0830 -1.5205 -0.8813   -1.3502 -1.2891 -0.8813
H9 -1.0830 -1.5205 0.8813   -1.3502 -1.2891 0.8813
Atom - Atom Distances (Å)
  H1 O2 O3 C4 H5 H6 H7 H8 H9
H1 0.9429 2.0228 1.9336 2.5089 2.5089 2.8070 2.3351 2.3351
O2 0.9429 2.9625 1.3941 3.3916 3.3916 2.0115 2.0636 2.0636
O3 2.0228 2.9625 3.7537 0.9413 0.9413 4.7502 3.8399 3.8399
C4 1.9336 1.3941 3.7537 4.2860 4.2860 1.0813 1.0867 1.0867
H5 2.5089 3.3916 0.9413 4.2860 1.5067 5.2349 4.5514 4.2496
H6 2.5089 3.3916 0.9413 4.2860 1.5067 5.2349 4.2496 4.5514
H7 2.8070 2.0115 4.7502 1.0813 5.2349 5.2349 1.7558 1.7558
H8 2.3351 2.0636 3.8399 1.0867 4.5514 4.2496 1.7558 1.7627
H9 2.3351 2.0636 3.8399 1.0867 4.2496 4.5514 1.7558 1.7627
Maximum atom distance is 5.2349Å between atoms H5 and H7.
picture of methanol water 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 C4 110.159 H1 O3 H5 110.230
H1 O3 H6 110.230 O2 H1 O3 174.256
O2 C4 H7 108.036 O2 C4 H8 111.975
O2 C4 H9 111.975 H5 O3 H6 106.326
H7 C4 H8 108.163 H7 C4 H9 108.163
H8 C4 H9 108.391

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