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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/6-31G*


Point group is C1
Atom Internal
x (Å) y (Å) z (Å)
H1 -1.0754 0.3642 0.1870
O2 -1.8976 -0.0919 -0.1178
O3 0.7805 0.7624 0.1465
H4 -2.2227 -0.5249 0.6945
H5 0.6992 1.1508 -0.7486
C6 1.2409 -0.5879 -0.0340
H7 2.1843 -0.6281 -0.6105
H8 1.4352 -0.9847 0.9744
H9 0.4713 -1.2142 -0.5221
Atom - Atom Distances (Å)
  H1 O2 O3 H4 H5 C6 H7 H8 H9
H1 0.9884 1.8985 1.5376 2.1549 2.5140 3.4995 2.9567 2.3208
O2 0.9884 2.8234 0.9763 2.9472 3.1785 4.1464 3.6191 2.6523
O3 1.8985 2.8234 3.3131 0.9792 1.4379 2.1160 2.0412 2.1094
H4 1.5376 0.9763 3.3131 3.6645 3.5399 4.5974 3.6973 3.0353
H5 2.1549 2.9472 0.9792 3.6645 1.9563 2.3215 2.8410 2.3868
C6 2.5140 3.1785 1.4379 3.5399 1.9563 1.1064 1.1010 1.1058
H7 3.4995 4.1464 2.1160 4.5974 2.3215 1.1064 1.7890 1.8127
H8 2.9567 3.6191 2.0412 3.6973 2.8410 1.1010 1.7890 1.7948
H9 2.3208 2.6523 2.1094 3.0353 2.3868 1.1058 1.8127 1.7948
Maximum atom distance is 4.5974Å 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.