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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

HF_cp_opt/6-31G*


Point group is C1
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
H1 1.6220 -0.0000 0.0537   -1.6226 -0.0173 -0.0250
O2 2.5708 0.0000 0.1305   -2.5725 -0.0271 -0.0850
O3 -0.4204 -0.0001 -0.1869   0.4236 0.0036 0.1794
C4 -1.1453 1.1707 0.0448   1.1317 1.1831 -0.0593
C5 -1.1456 -1.1705 0.0449   1.1571 -1.1579 -0.0709
H6 2.8919 -0.0012 -0.7601   -2.8777 -0.0359 0.8111
H7 -1.4853 1.2258 1.0762   1.4528 1.2468 -1.0962
H8 -0.4899 2.0068 -0.1545   0.4710 2.0112 0.1557
H9 -2.0098 1.2327 -0.6121   2.0071 1.2514 0.5825
H10 -0.4905 -2.0069 -0.1543   0.5145 -2.0022 0.1357
H11 -1.4857 -1.2255 1.0763   1.4794 -1.2043 -1.1084
H12 -2.0102 -1.2324 -0.6120   2.0338 -1.2135 0.5703
Atom - Atom Distances (Å)
  H1 O2 O3 C4 C5 H6 H7 H8 H9 H10 H11 H12
H1 0.9519 2.0565 3.0047 3.0050 1.5083 3.4934 2.9207 3.8927 2.9212 3.4936 3.8929
O2 0.9519 3.0079 3.8970 3.8973 0.9467 4.3415 3.6709 4.8013 3.6715 4.3418 4.8016
O3 2.0565 3.0079 1.3963 1.3963 3.3615 2.0572 2.0083 2.0559 2.0083 2.0572 2.0559
C4 3.0047 3.8970 1.3963 2.3412 4.2801 1.0874 1.0810 1.0876 3.2504 2.6308 2.6370
C5 3.0050 3.8973 1.3963 2.3412 4.2798 2.6308 3.2504 2.6370 1.0810 1.0874 1.0876
H6 1.5083 0.9467 3.3615 4.2801 4.2798 4.9028 3.9793 5.0568 3.9787 4.9025 5.0565
H7 3.4934 4.3415 2.0572 1.0874 2.6308 4.9028 1.7651 1.7679 3.5992 2.4512 3.0279
H8 2.9207 3.6709 2.0083 1.0810 3.2504 3.9793 1.7651 1.7661 4.0137 3.5992 3.6074
H9 3.8927 4.8013 2.0559 1.0876 2.6370 5.0568 1.7679 1.7661 3.6074 3.0279 2.4651
H10 2.9212 3.6715 2.0083 3.2504 1.0810 3.9787 3.5992 4.0137 3.6074 1.7651 1.7661
H11 3.4936 4.3418 2.0572 2.6308 1.0874 4.9025 2.4512 3.5992 3.0279 1.7651 1.7679
H12 3.8929 4.8016 2.0559 2.6370 1.0876 5.0565 3.0279 3.6074 2.4651 1.7661 1.7679
Maximum atom distance is 5.0568Å 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 113.928
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
H1 O2 H6 105.200 H1 O3 C4 119.747
H1 O3 C5 119.764 O2 H1 O3 177.908
O3 C4 H7 111.238 O3 C4 H8 107.648
O3 C4 H9 111.120 O3 C5 H10 107.648
O3 C5 H11 111.238 O3 C5 H12 111.120
H7 C4 H8 108.980 H7 C4 H9 108.749
H8 C4 H9 109.058 H10 C5 H11 108.980
H10 C5 H12 109.058 H11 C5 H12 108.749

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