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Geometry for H2OCH3OCH3 (water dimethylether dimer) 1A C1

1910171554
InChI=1S/C2H8O2/c1-4(2)5-3/h3H,1-2H3 INChIKey=WQDVWPNTHIBVKR-UHFFFAOYSA-N

B3LYPultrafine_cp_opt/6-31+G**


Point group is C1
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
H1 1.4853 0.0000 -0.0559   1.4841 -0.0000 0.0822
O2 2.4367 0.0000 0.1563   2.4391 0.0000 -0.1131
O3 -0.4104 0.0000 -0.3147   -0.4159 -0.0000 0.3074
C4 -1.0885 1.1857 0.0796   -1.0869 -1.1857 -0.0989
C5 -1.0885 -1.1857 0.0796   -1.0869 1.1857 -0.0988
H6 2.8981 -0.0000 -0.6901   2.8854 -0.0000 0.7413
H7 -1.2003 1.2337 1.1723   -1.1793 -1.2337 -1.1934
H8 -0.4833 2.0295 -0.2569   -0.4877 -2.0295 0.2483
H9 -2.0826 1.2414 -0.3864   -2.0891 -1.2414 0.3494
H10 -0.4833 -2.0295 -0.2569   -0.4877 2.0295 0.2484
H11 -1.2003 -1.2337 1.1723   -1.1793 1.2338 -1.1933
H12 -2.0826 -1.2414 -0.3864   -2.0891 1.2414 0.3495
Atom - Atom Distances (Å)
  H1 O2 O3 C4 C5 H6 H7 H8 H9 H10 H11 H12
H1 0.9747 1.9133 2.8370 2.8370 1.5486 3.2005 2.8345 3.7922 2.8345 3.2005 3.7922
O2 0.9747 2.8858 3.7200 3.7200 0.9640 3.9727 3.5799 4.7180 3.5799 3.9727 4.7180
O3 1.9133 2.8858 1.4217 1.4217 3.3297 2.0873 2.0316 2.0839 2.0316 2.0873 2.0839
C4 2.8370 3.7200 1.4217 2.3714 4.2298 1.0994 1.0916 1.0993 3.2889 2.6571 2.6639
C5 2.8370 3.7200 1.4217 2.3714 4.2298 2.6571 3.2889 2.6639 1.0916 1.0994 1.0993
H6 1.5486 0.9640 3.3297 4.2298 4.2298 4.6677 3.9673 5.1420 3.9673 4.6677 5.1420
H7 3.2005 3.9727 2.0873 1.0994 2.6571 4.6677 1.7860 1.7911 3.6339 2.4675 3.0552
H8 2.8345 3.5799 2.0316 1.0916 3.2889 3.9673 1.7860 1.7877 4.0589 3.6339 3.6432
H9 3.7922 4.7180 2.0839 1.0993 2.6639 5.1420 1.7911 1.7877 3.6432 3.0552 2.4828
H10 2.8345 3.5799 2.0316 3.2889 1.0916 3.9673 3.6339 4.0589 3.6432 1.7860 1.7877
H11 3.2005 3.9727 2.0873 2.6571 1.0994 4.6677 2.4675 3.6339 3.0552 1.7860 1.7911
H12 3.7922 4.7180 2.0839 2.6639 1.0993 5.1420 3.0552 3.6432 2.4828 1.7877 1.7911
Maximum atom distance is 5.1420Å between atoms H6 and H9.
picture of water dimethylether dimer
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C4 O3 C5 113.027
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
H1 O2 H6 106.023 H1 O3 C4 115.790
H1 O3 C5 115.790 O2 H1 O3 175.201
O3 C4 H7 111.136 O3 C4 H8 107.141
O3 C4 H9 110.856 O3 C5 H10 107.141
O3 C5 H11 111.136 O3 C5 H12 110.856
H7 C4 H8 109.209 H7 C4 H9 109.094
H8 C4 H9 109.363 H10 C5 H11 109.209
H10 C5 H12 109.362 H11 C5 H12 109.094

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