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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

MP2/6-31G*


Point group is C1
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
H1 1.5331 -0.3665 0.0766   1.5370 -0.3557 0.0422
O2 2.4930 -0.2305 0.1376   2.4970 -0.2130 0.0837
O3 -0.4263 -0.1011 -0.2145   -0.4300 -0.1031 -0.2060
C4 -0.6750 1.2827 0.0342   -0.6833 1.2775 0.0555
C5 -1.5344 -0.9500 0.0651   -1.5258 -0.9615 0.0922
H6 2.8147 -0.3727 -0.7621   2.8006 -0.3480 -0.8234
H7 -1.3938 1.4382 0.8471   -1.3858 1.4234 0.8843
H8 0.2771 1.7326 0.3170   0.2713 1.7329 0.3206
H9 -1.0533 1.7891 -0.8619   -1.0840 1.7860 -0.8296
H10 -1.2160 -1.9630 -0.1751   -1.2053 -1.9708 -0.1603
H11 -1.8274 -0.9051 1.1220   -1.7968 -0.9244 1.1552
H12 -2.4119 -0.6960 -0.5438   -2.4178 -0.7107 -0.4967
Atom - Atom Distances (Å)
  H1 O2 O3 C4 C5 H6 H7 H8 H9 H10 H11 H12
H1 0.9714 1.9987 2.7563 3.1226 1.5317 3.5238 2.4580 3.4953 3.1890 3.5604 4.0071
O2 0.9714 2.9434 3.5123 4.0918 0.9661 4.2889 2.9658 4.2016 4.1056 4.4822 4.9738
O3 1.9987 2.9434 1.4277 1.4236 3.2982 2.1053 2.0347 2.0940 2.0228 2.0966 2.0988
C4 2.7563 3.5123 1.4277 2.3926 3.9436 1.0962 1.0904 1.0966 3.2970 2.7014 2.6956
C5 3.1226 4.0918 1.4236 2.3926 4.4646 2.5169 3.2468 2.9315 1.0886 1.0977 1.0978
H6 1.5317 0.9661 3.2982 3.9436 4.4646 4.8560 3.4693 4.4322 4.3727 5.0381 5.2411
H7 3.5238 4.2889 2.1053 1.0962 2.5169 4.8560 1.7775 1.7776 3.5559 2.3989 2.7434
H8 2.4580 2.9658 2.0347 1.0904 3.2468 3.4693 1.7775 1.7785 4.0161 3.4691 3.7243
H9 3.4953 4.2016 2.0940 1.0966 2.9315 4.4322 1.7776 1.7785 3.8179 3.4342 2.8501
H10 3.1890 4.1056 2.0228 3.2970 1.0886 4.3727 3.5559 4.0161 3.8179 1.7819 1.7808
H11 3.5604 4.4822 2.0966 2.7014 1.0977 5.0381 2.3989 3.4691 3.4342 1.7819 1.7777
H12 4.0071 4.9738 2.0988 2.6956 1.0978 5.2411 2.7434 3.7243 2.8501 1.7808 1.7777
Maximum atom distance is 5.2411Å between atoms H6 and H12.
picture of water dimethylether dimer
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C4 O3 C5 114.091
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
H1 O2 H6 104.476 H1 O3 C4 105.907
H1 O3 C5 130.942 O2 H1 O3 163.599
O3 C4 H7 112.387 O3 C4 H8 107.040
O3 C4 H9 111.430 O3 C5 H10 106.491
O3 C5 H11 111.868 O3 C5 H12 112.040
H7 C4 H8 108.762 H7 C4 H9 108.317
H8 C4 H9 108.819 H10 C5 H11 109.181
H10 C5 H12 109.068 H11 C5 H12 108.130

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