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_opt/6-31G*


Point group is C1
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
H1 -1.1602 0.1310 0.0555   1.1579 0.1548 0.0426
O2 -2.0741 -0.2044 -0.1098   2.0756 -0.1464 -0.1627
O3 0.6721 0.6851 0.1096   -0.6851 0.6596 0.1695
H4 -2.5573 0.0848 0.6872   2.5682 0.0987 0.6432
H5 0.7901 1.1994 -0.7139   -0.8315 1.2264 -0.6140
C6 1.4998 -0.4779 -0.0016   -1.4883 -0.5126 -0.0065
H7 2.5727 -0.2184 -0.0942   -2.5684 -0.2732 -0.0607
H8 1.3613 -1.0491 0.9291   -1.3178 -1.1430 0.8795
H9 1.2115 -1.1262 -0.8525   -1.2028 -1.0936 -0.9057
Atom - Atom Distances (Å)
  H1 O2 O3 H4 H5 C6 H7 H8 H9
H1 0.9874 1.9150 1.5339 2.3531 2.7294 3.7522 2.9178 2.8337
O2 0.9874 2.8950 0.9758 3.2464 3.5860 4.6469 3.6871 3.4923
O3 1.9150 2.8950 3.3351 0.9780 1.4318 2.1143 2.0382 2.1207
H4 1.5339 0.9758 3.3351 3.7961 4.1534 5.1980 4.0864 4.2474
H5 2.3531 3.2464 0.9780 3.7961 1.9556 2.3605 2.8428 2.3675
C6 2.7294 3.5860 1.4318 4.1534 1.9556 1.1077 1.1008 1.1079
H7 3.7522 4.6469 2.1143 5.1980 2.3605 1.1077 1.7902 1.8033
H8 2.9178 3.6871 2.0382 4.0864 2.8428 1.1008 1.7902 1.7896
H9 2.8337 3.4923 2.1207 4.2474 2.3675 1.1079 1.8033 1.7896
Maximum atom distance is 5.1980Å 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 102.760 H1 O3 H5 104.112
H1 O3 C6 108.415 O2 H1 O3 171.327
O3 C6 H7 112.096 O3 C6 H8 106.444
O3 C6 H9 112.611 H5 O3 C6 106.979
H7 C6 H8 108.309 H7 C6 H9 108.960
H8 C6 H9 108.241

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