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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/6-31+G**


Point group is C1
Atom Internal
x (Å) y (Å) z (Å)
H1 -1.4383 -0.0041 -0.0795
O2 -2.3838 -0.0022 0.1618
O3 0.4156 -0.0007 -0.3553
C4 1.0655 -1.1842 0.0916
C5 1.0570 1.1877 0.0910
H6 -2.8701 -0.0066 -0.6707
H7 1.0911 -1.2307 1.1895
H8 0.4918 -2.0304 -0.2909
H9 2.0928 -1.2351 -0.2961
H10 0.4768 2.0294 -0.2915
H11 1.0827 1.2346 1.1889
H12 2.0836 1.2460 -0.2972
Atom - Atom Distances (Å)
  H1 O2 O3 C4 C5 H6 H7 H8 H9 H10 H11 H12
H1 0.9758 1.8743 2.7732 2.7705 1.5491 3.0842 2.8063 3.7457 2.8014 3.0819 3.7435
O2 0.9758 2.8468 3.6469 3.6414 0.9641 3.8263 3.5479 4.6657 3.5378 3.8211 4.6612
O3 1.8743 2.8468 1.4222 1.4223 3.3008 2.0870 2.0321 2.0833 2.0321 2.0870 2.0833
C4 2.7732 3.6469 1.4222 2.3719 4.1781 1.0992 1.0915 1.0992 3.2895 2.6561 2.6634
C5 2.7705 3.6414 1.4223 2.3719 4.1747 2.6563 3.2895 2.6632 1.0915 1.0992 1.0992
H6 1.5491 0.9641 3.3008 4.1781 4.1747 4.5442 3.9424 5.1263 3.9358 4.5412 5.1232
H7 3.0842 3.8263 2.0870 1.0992 2.6563 4.5442 1.7862 1.7918 3.6330 2.4652 3.0544
H8 2.8063 3.5479 2.0321 1.0915 3.2895 3.9424 1.7862 1.7876 4.0598 3.6330 3.6426
H9 3.7457 4.6657 2.0833 1.0992 2.6632 5.1263 1.7918 1.7876 3.6425 3.0536 2.4811
H10 2.8014 3.5378 2.0321 3.2895 1.0915 3.9358 3.6330 4.0598 3.6425 1.7862 1.7876
H11 3.0819 3.8211 2.0870 2.6561 1.0992 4.5412 2.4652 3.6330 3.0536 1.7862 1.7918
H12 3.7435 4.6612 2.0833 2.6634 1.0992 5.1232 3.0544 3.6426 2.4811 1.7876 1.7918
Maximum atom distance is 5.1263Å between atoms H6 and H9.
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.