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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

B3LYPultrafine_cp/aug-cc-pVTZ


Point group is C1
Atom Internal
x (Å) y (Å) z (Å)
H1 1.2134 0.1098 -0.0294
O2 2.1224 -0.2034 0.1084
O3 -0.6299 0.6232 -0.0989
H4 2.6067 0.0632 -0.6773
H5 -0.8240 1.2877 0.5681
C6 -1.5808 -0.4403 0.0039
H7 -2.5958 -0.0843 -0.1856
H8 -1.3162 -1.1695 -0.7576
H9 -1.5398 -0.9239 0.9822
Atom - Atom Distances (Å)
  H1 O2 O3 H4 H5 C6 H7 H8 H9
H1 0.9712 1.9147 1.5373 2.4281 2.8480 3.8173 2.9268 3.1100
O2 0.9712 2.8812 0.9607 3.3341 3.7122 4.7288 3.6753 3.8333
O3 1.9147 2.8812 3.3352 0.9613 1.4303 2.0911 2.0295 2.0953
H4 1.5373 0.9607 3.3352 3.8497 4.2723 5.2278 4.1129 4.5740
H5 2.4281 3.3341 0.9613 3.8497 1.9690 2.3643 2.8351 2.3612
C6 2.8480 3.7122 1.4303 4.2723 1.9690 1.0921 1.0871 1.0921
H7 3.8173 4.7288 2.0911 5.2278 2.3643 1.0921 1.7726 1.7843
H8 2.9268 3.6753 2.0295 4.1129 2.8351 1.0871 1.7726 1.7712
H9 3.1100 3.8333 2.0953 4.5740 2.3612 1.0921 1.7843 1.7712
Maximum atom distance is 5.2278Å 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.