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

HF/TZVP


Point group is C1
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
H1 1.2320 0.1870 0.0274   1.2287 0.2083 0.0166
O2 2.1010 -0.1827 0.1049   2.1054 -0.1483 0.0636
O3 -0.7156 0.6767 -0.0976   -0.7290 0.6671 -0.0555
H4 2.5538 0.0467 -0.6880   2.5409 0.1250 -0.7250
H5 -0.9980 1.3022 0.5470   -1.0118 1.2574 0.6211
C6 -1.4774 -0.5036 0.0020   -1.4680 -0.5304 0.0022
H7 -2.5268 -0.3129 -0.1972   -2.5238 -0.3504 -0.1717
H8 -1.1031 -1.1929 -0.7402   -1.0938 -1.1784 -0.7763
H9 -1.3767 -0.9609 0.9806   -1.3431 -1.0295 0.9573
Atom - Atom Distances (Å)
  H1 O2 O3 H4 H5 C6 H7 H8 H9
H1 0.9476 2.0120 1.5096 2.5468 2.7961 3.7985 2.8188 3.0052
O2 0.9476 2.9517 0.9414 3.4646 3.5943 4.6395 3.4643 3.6697
O3 2.0120 2.9517 3.3815 0.9415 1.4084 2.0664 2.0146 2.0691
H4 1.5096 0.9414 3.3815 3.9644 4.1267 5.1169 3.8617 4.3873
H5 2.5468 3.4646 0.9415 3.9644 1.9462 2.3451 2.8094 2.3351
C6 2.7961 3.5943 1.4084 4.1267 1.9462 1.0850 1.0798 1.0849
H7 3.7985 4.6395 2.0664 5.1169 2.3451 1.0850 1.7595 1.7691
H8 2.8188 3.4643 2.0146 3.8617 2.8094 1.0798 1.7595 1.7578
H9 3.0052 3.6697 2.0691 4.3873 2.3351 1.0849 1.7691 1.7578
Maximum atom distance is 5.1169Å 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 106.095 H1 O3 H5 114.172
H1 O3 C6 108.374 O2 H1 O3 171.027
O3 C6 H7 111.281 O3 C6 H8 107.388
O3 C6 H9 111.519 H5 O3 C6 110.248
H7 C6 H8 108.737 H7 C6 H9 109.235
H8 C6 H9 108.591

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