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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/6-31+G**


Point group is C1
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
H1 -1.4357 -0.0001 -0.0819   1.4367 0.0150 0.0598
O2 -2.3805 -0.0001 0.1622   2.3776 0.0276 -0.1988
O3 0.4168 -0.0000 -0.3591   -0.4112 -0.0077 0.3655
C4 1.0595 -1.1858 0.0924   -1.0478 -1.1966 -0.0866
C5 1.0592 1.1859 0.0924   -1.0734 1.1749 -0.0657
H6 -2.8694 -0.0002 -0.6688   2.8792 0.0257 0.6246
H7 1.0752 -1.2333 1.1905   -1.0800 -1.2347 -1.1847
H8 0.4868 -2.0300 -0.2960   -0.4600 -2.0378 0.2855
H9 2.0899 -1.2390 -0.2863   -2.0716 -1.2645 0.3074
H10 0.4864 2.0300 -0.2960   -0.5039 2.0219 0.3213
H11 1.0750 1.2334 1.1905   -1.1066 1.2317 -1.1629
H12 2.0897 1.2393 -0.2863   -2.0984 1.2136 0.3293
Atom - Atom Distances (Å)
  H1 O2 O3 C4 C5 H6 H7 H8 H9 H10 H11 H12
H1 0.9759 1.8731 2.7680 2.7679 1.5492 3.0732 2.8040 3.7425 2.8038 3.0731 3.7425
O2 0.9759 2.8455 3.6393 3.6391 0.9641 3.8106 3.5430 4.6606 3.5427 3.8104 4.6605
O3 1.8731 2.8455 1.4223 1.4223 3.3007 2.0871 2.0322 2.0832 2.0322 2.0871 2.0832
C4 2.7680 3.6393 1.4223 2.3717 4.1738 1.0992 1.0915 1.0991 3.2895 2.6568 2.6620
C5 2.7679 3.6391 1.4223 2.3717 4.1737 2.6568 3.2895 2.6620 1.0915 1.0992 1.0991
H6 1.5492 0.9641 3.3007 4.1738 4.1737 4.5318 3.9399 5.1260 3.9398 4.5317 5.1259
H7 3.0732 3.8106 2.0871 1.0992 2.6568 4.5318 1.7862 1.7918 3.6339 2.4667 3.0535
H8 2.8040 3.5430 2.0322 1.0915 3.2895 3.9399 1.7862 1.7876 4.0600 3.6339 3.6411
H9 3.7425 4.6606 2.0832 1.0991 2.6620 5.1260 1.7918 1.7876 3.6411 3.0535 2.4783
H10 2.8038 3.5427 2.0322 3.2895 1.0915 3.9398 3.6339 4.0600 3.6411 1.7862 1.7876
H11 3.0731 3.8104 2.0871 2.6568 1.0992 4.5317 2.4667 3.6339 3.0535 1.7862 1.7918
H12 3.7425 4.6605 2.0832 2.6620 1.0991 5.1259 3.0535 3.6411 2.4783 1.7876 1.7918
Maximum atom distance is 5.1260Å 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 112.971
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
H1 O2 H6 105.978 H1 O3 C4 113.568
H1 O3 C5 113.562 O2 H1 O3 174.025
O3 C4 H7 111.078 O3 C4 H8 107.145
O3 C4 H9 110.767 O3 C5 H10 107.145
O3 C5 H11 111.078 O3 C5 H12 110.767
H7 C4 H8 109.243 H7 C4 H9 109.188
H8 C4 H9 109.377 H10 C5 H11 109.243
H10 C5 H12 109.378 H11 C5 H12 109.188

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