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Geometry for H2OCH3OH (water methanol dimer) 1A C1

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

PBEPBEultrafine_cp/6-31+G**


Point group is C1
Atom Internal
x (Å) y (Å) z (Å)
H1 1.1442 0.1368 -0.0507
O2 2.0528 -0.2118 0.1076
O3 -0.6315 0.6650 -0.1055
H4 2.5767 0.0842 -0.6554
H5 -0.7968 1.2587 0.6488
C6 -1.5148 -0.4661 0.0025
H7 -2.5739 -0.1562 -0.0517
H8 -1.2908 -1.1159 -0.8553
H9 -1.3405 -1.0363 0.9327
Atom - Atom Distances (Å)
  H1 O2 O3 H4 H5 C6 H7 H8 H9
H1 0.9859 1.8535 1.5558 2.3485 2.7270 3.7296 2.8541 2.9184
O2 0.9859 2.8319 0.9718 3.2520 3.5781 4.6297 3.5950 3.5882
O3 1.8535 2.8319 3.3064 0.9740 1.4391 2.1095 2.0417 2.1154
H4 1.5558 0.9718 3.3064 3.8028 4.1804 5.1914 4.0543 4.3729
H5 2.3485 3.2520 0.9740 3.8028 1.9769 2.3771 2.8539 2.3756
C6 2.7270 3.5781 1.4391 4.1804 1.9769 1.1049 1.0992 1.1050
H7 3.7296 4.6297 2.1095 5.1914 2.3771 1.1049 1.7925 1.8070
H8 2.8541 3.5950 2.0417 4.0543 2.8539 1.0992 1.7925 1.7905
H9 2.9184 3.5882 2.1154 4.3729 2.3756 1.1050 1.8070 1.7905
Maximum atom distance is 5.1914Å 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.