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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

MP2_cp/6-31+G**


Point group is C1
Atom Internal
x (Å) y (Å) z (Å)
H1 1.1733 0.1632 -0.0117
O2 2.0629 -0.2116 0.1013
O3 -0.6511 0.6687 -0.0937
H4 2.5846 0.1336 -0.6301
H5 -0.9231 1.3101 0.5744
C6 -1.5023 -0.4846 -0.0011
H7 -2.5401 -0.2205 -0.2036
H8 -1.1528 -1.1767 -0.7601
H9 -1.4228 -0.9578 0.9775
Atom - Atom Distances (Å)
  H1 O2 O3 H4 H5 C6 H7 H8 H9
H1 0.9719 1.8949 1.5411 2.4604 2.7529 3.7381 2.7868 2.9958
O2 0.9719 2.8598 0.9625 3.3846 3.5771 4.6131 3.4661 3.6708
O3 1.8949 2.8598 3.3232 0.9653 1.4364 2.0907 2.0252 2.0949
H4 1.5411 0.9625 3.3232 3.8908 4.1810 5.1546 3.9625 4.4536
H5 2.4604 3.3846 0.9653 3.8908 1.9717 2.3586 2.8316 2.3570
C6 2.7529 3.5771 1.4364 4.1810 1.9717 1.0899 1.0850 1.0899
H7 3.7381 4.6131 2.0907 5.1546 2.3586 1.0899 1.7745 1.7852
H8 2.7868 3.4661 2.0252 3.9625 2.8316 1.0850 1.7745 1.7720
H9 2.9958 3.6708 2.0949 4.4536 2.3570 1.0899 1.7852 1.7720
Maximum atom distance is 5.1546Å 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.