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

PBEPBE/aug-cc-pVTZ


Point group is C1
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
H1 -0.1883 0.3004 0.0000   -0.1788 -0.3062 0.0000
O2 0.7117 0.6858 -0.0000   0.7330 -0.6630 -0.0000
O3 -2.0352 -0.2347 0.0000   -2.0416 0.1703 0.0000
C4 1.6531 -0.3811 0.0000   1.6403 0.4332 0.0000
H5 -2.4633 0.1768 -0.7683   -2.4565 -0.2546 -0.7683
H6 -2.4633 0.1769 0.7683   -2.4565 -0.2546 0.7683
H7 2.6555 0.0674 -0.0000   2.6563 0.0166 -0.0000
H8 1.5643 -1.0218 0.8960   1.5313 1.0707 0.8960
H9 1.5643 -1.0218 -0.8960   1.5312 1.0707 -0.8960
Atom - Atom Distances (Å)
  H1 O2 O3 C4 H5 H6 H7 H8 H9
H1 0.9791 1.9228 1.9635 2.4044 2.4044 2.8533 2.3712 2.3712
O2 0.9791 2.8970 1.4229 3.3061 3.3061 2.0398 2.1085 2.1085
O3 1.9228 2.8970 3.6912 0.9711 0.9711 4.7004 3.7920 3.7919
C4 1.9635 1.4229 3.6912 4.2245 4.2246 1.0981 1.1050 1.1050
H5 2.4044 3.3061 0.9711 4.2245 1.5366 5.1773 4.5198 4.2041
H6 2.4044 3.3061 0.9711 4.2246 1.5366 5.1773 4.2042 4.5198
H7 2.8533 2.0398 4.7004 1.0981 5.1773 5.1773 1.7832 1.7832
H8 2.3712 2.1085 3.7920 1.1050 4.5198 4.2042 1.7832 1.7920
H9 2.3712 2.1085 3.7919 1.1050 4.2041 4.5198 1.7832 1.7920
Maximum atom distance is 5.1773Å between atoms H6 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 108.242 H1 O3 H5 107.790
H1 O3 H6 107.790 O2 H1 O3 172.975
O2 C4 H7 107.319 O2 C4 H8 112.429
O2 C4 H9 112.428 H5 O3 H6 104.598
H7 C4 H8 108.069 H7 C4 H9 108.069
H8 C4 H9 108.351

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