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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

B3LYP/6-311+G(3df,2pd)


Point group is C1
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
H1 1.5159 -0.1875 0.0492   -1.5150 -0.1989 -0.0256
O2 2.4792 -0.1313 0.1343   -2.4800 -0.1497 -0.0945
O3 -0.3856 -0.0603 -0.1806   0.3890 -0.0585 0.1739
C4 -0.8643 1.2574 0.0310   0.8540 1.2642 -0.0372
C5 -1.3588 -1.0603 0.0519   1.3658 -1.0493 -0.0809
H6 2.8259 -0.2840 -0.7654   -2.8107 -0.3108 0.8097
H7 -1.4735 1.3147 0.9381   1.4478 1.3319 -0.9537
H8 0.0017 1.9055 0.1444   -0.0187 1.9063 -0.1322
H9 -1.4629 1.5966 -0.8203   1.4639 1.6027 0.8064
H10 -0.9023 -2.0189 -0.1830   0.9206 -2.0129 0.1553
H11 -1.6797 -1.0604 1.0986   1.6696 -1.0404 -1.1326
H12 -2.2355 -0.9156 -0.5880   2.2518 -0.9019 0.5455
Atom - Atom Distances (Å)
  H1 O2 O3 C4 C5 H6 H7 H8 H9 H10 H11 H12
H1 0.9687 1.9196 2.7844 3.0043 1.5456 3.4617 2.5851 3.5794 3.0423 3.4750 3.8742
O2 0.9687 2.8830 3.6219 3.9497 0.9762 4.2850 3.2073 4.4087 3.8857 4.3692 4.8338
O3 1.9196 2.8830 1.4179 1.4146 3.2719 2.0799 2.0298 2.0772 2.0256 2.0764 2.0784
C4 2.7844 3.6219 1.4179 2.3699 4.0777 1.0942 1.0876 1.0946 3.2835 2.6789 2.6430
C5 3.0043 3.9497 1.4146 2.3699 4.3338 2.5375 3.2643 2.7983 1.0874 1.0948 1.0950
H6 1.5456 0.9762 3.2719 4.0777 4.3338 4.8931 3.6875 4.6833 4.1531 4.9374 5.1037
H7 3.4617 4.2850 2.0799 1.0942 2.5375 4.8931 1.7763 1.7809 3.5632 2.3894 2.8078
H8 2.5851 3.2073 2.0298 1.0876 3.2643 3.6875 1.7763 1.7807 4.0405 3.5404 3.6743
H9 3.5794 4.4087 2.0772 1.0946 2.7983 4.6833 1.7809 1.7807 3.7138 3.2846 2.6386
H10 3.0423 3.8857 2.0256 3.2835 1.0874 4.1531 3.5632 4.0405 3.7138 1.7792 1.7773
H11 3.4750 4.3692 2.0764 2.6789 1.0948 4.9374 2.3894 3.5404 3.2846 1.7792 1.7817
H12 3.8742 4.8338 2.0784 2.6430 1.0950 5.1037 2.8078 3.6743 2.6386 1.7773 1.7817
Maximum atom distance is 5.1037Å 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 113.590
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
H1 O2 H6 105.253 H1 O3 C4 112.215
H1 O3 C5 127.951 O2 H1 O3 172.642
O3 C4 H7 111.126 O3 C4 H8 107.496
O3 C4 H9 110.884 O3 C5 H10 107.390
O3 C5 H11 111.034 O3 C5 H12 111.184
H7 C4 H8 109.012 H7 C4 H9 108.906
H8 C4 H9 109.378 H10 C5 H11 109.237
H10 C5 H12 109.048 H11 C5 H12 108.903

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