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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/6-31+G**


Point group is C1
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
H1 -1.4383 -0.0041 -0.0795   1.4393 0.0111 0.0573
O2 -2.3838 -0.0022 0.1618   2.3809 0.0256 -0.1985
O3 0.4156 -0.0007 -0.3553   -0.4100 -0.0084 0.3617
C4 1.0655 -1.1842 0.0916   -1.0538 -1.1951 -0.0856
C5 1.0570 1.1877 0.0910   -1.0712 1.1766 -0.0643
H6 -2.8701 -0.0066 -0.6707   2.8800 0.0194 0.6264
H7 1.0911 -1.2307 1.1895   -1.0959 -1.2323 -1.1834
H8 0.4918 -2.0304 -0.2909   -0.4650 -2.0381 0.2806
H9 2.0928 -1.2351 -0.2961   -2.0743 -1.2607 0.3174
H10 0.4768 2.0294 -0.2915   -0.4944 2.0214 0.3167
H11 1.0827 1.2346 1.1889   -1.1144 1.2327 -1.1612
H12 2.0836 1.2460 -0.2972   -2.0923 1.2202 0.3402
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
C4 O3 C5 112.992
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
H1 O2 H6 105.973 H1 O3 C4 113.843
H1 O3 C5 113.664 O2 H1 O3 174.144
O3 C4 H7 111.080 O3 C4 H8 107.142
O3 C4 H9 110.776 O3 C5 H10 107.140
O3 C5 H11 111.078 O3 C5 H12 110.774
H7 C4 H8 109.243 H7 C4 H9 109.187
H8 C4 H9 109.371 H10 C5 H11 109.241
H10 C5 H12 109.375 H11 C5 H12 109.189

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