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


Point group is C1
Atom Internal
x (Å) y (Å) z (Å)
H1 1.5159 -0.1875 0.0492
O2 2.4792 -0.1313 0.1343
O3 -0.3856 -0.0603 -0.1806
C4 -0.8643 1.2574 0.0310
C5 -1.3588 -1.0603 0.0519
H6 2.8259 -0.2840 -0.7654
H7 -1.4735 1.3147 0.9381
H8 0.0017 1.9055 0.1444
H9 -1.4629 1.5966 -0.8203
H10 -0.9023 -2.0189 -0.1830
H11 -1.6797 -1.0604 1.0986
H12 -2.2355 -0.9156 -0.5880
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
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle

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