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Geometry for CH3OHH2O (methanol water dimer) 1A' C1

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

PBEPBEultrafine_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 -0.1864 0.3028 0.0000   -0.1767 -0.3086 0.0000
O2 0.7142 0.6867 -0.0000   0.7357 -0.6637 0.0000
O3 -2.0371 -0.2340 0.0000   -2.0435 0.1692 -0.0000
C4 1.6536 -0.3822 0.0000   1.6406 0.4345 -0.0000
H5 -2.4680 0.1746 -0.7683   -2.4612 -0.2529 -0.7683
H6 -2.4680 0.1746 0.7683   -2.4612 -0.2529 0.7683
H7 2.6568 0.0644 -0.0000   2.6575 0.0200 -0.0000
H8 1.5635 -1.0226 0.8960   1.5303 1.0717 0.8960
H9 1.5635 -1.0226 -0.8960   1.5303 1.0717 -0.8960
Atom - Atom Distances (Å)
  H1 O2 O3 C4 H5 H6 H7 H8 H9
H1 0.9791 1.9270 1.9634 2.4109 2.4109 2.8532 2.3710 2.3710
O2 0.9791 2.9013 1.4230 3.3135 3.3135 2.0398 2.1085 2.1085
O3 1.9270 2.9013 3.6937 0.9711 0.9711 4.7034 3.7933 3.7933
C4 1.9634 1.4230 3.6937 4.2294 4.2294 1.0981 1.1050 1.1050
H5 2.4109 3.3135 0.9711 4.2294 1.5367 5.1832 4.5229 4.2075
H6 2.4109 3.3135 0.9711 4.2294 1.5367 5.1832 4.2075 4.5229
H7 2.8532 2.0398 4.7034 1.0981 5.1832 5.1832 1.7832 1.7832
H8 2.3710 2.1085 3.7933 1.1050 4.5229 4.2075 1.7832 1.7920
H9 2.3710 2.1085 3.7933 1.1050 4.2075 4.5229 1.7832 1.7920
Maximum atom distance is 5.1832Å 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 108.228 H1 O3 H5 107.996
H1 O3 H6 107.995 O2 H1 O3 173.091
O2 C4 H7 107.313 O2 C4 H8 112.426
O2 C4 H9 112.426 H5 O3 H6 104.601
H7 C4 H8 108.071 H7 C4 H9 108.071
H8 C4 H9 108.359

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