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

PBEPBE_cp/6-311+G(3df,2pd)


Point group is C1
Atom Internal
x (Å) y (Å) z (Å)
H1 1.1656 0.1325 -0.0493
O2 2.0718 -0.2096 0.1073
O3 -0.6449 0.6646 -0.1069
H4 2.5797 0.0847 -0.6623
H5 -0.7846 1.2346 0.6646
C6 -1.5235 -0.4647 0.0025
H7 -2.5798 -0.1541 -0.0029
H8 -1.3364 -1.0921 -0.8758
H9 -1.3186 -1.0572 0.9076
Atom - Atom Distances (Å)
  H1 O2 O3 H4 H5 C6 H7 H8 H9
H1 0.9812 1.8879 1.5420 2.3511 2.7551 3.7567 2.9056 2.9159
O2 0.9812 2.8619 0.9678 3.2489 3.6059 4.6532 3.6552 3.5852
O3 1.8879 2.8619 3.3230 0.9694 1.4350 2.1036 2.0385 2.1090
H4 1.5420 0.9678 3.3230 3.7949 4.1928 5.2069 4.0946 4.3549
H5 2.3511 3.2489 0.9694 3.7949 1.9677 2.3658 2.8445 2.3658
C6 2.7551 3.6059 1.4350 4.1928 1.9677 1.1010 1.0955 1.1010
H7 3.7567 4.6532 2.1036 5.2069 2.3658 1.1010 1.7855 1.7987
H8 2.9056 3.6552 2.0385 4.0946 2.8445 1.0955 1.7855 1.7838
H9 2.9159 3.5852 2.1090 4.3549 2.3658 1.1010 1.7987 1.7838
Maximum atom distance is 5.2069Å 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

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