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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/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 1.6143 -0.0111 0.0290   1.6146 -0.0110 0.0028
O2 2.5540 -0.0056 0.1304   2.5558 -0.0055 0.0890
O3 -0.4202 -0.0027 -0.1861   -0.4232 -0.0027 -0.1792
C4 -1.1273 1.1746 0.0440   -1.1265 1.1745 0.0626
C5 -1.1504 -1.1656 0.0451   -1.1495 -1.1657 0.0635
H6 2.9121 -0.0143 -0.7378   2.8998 -0.0139 -0.7850
H7 -1.4653 1.2343 1.0747   -1.4477 1.2340 1.0986
H8 -0.4649 2.0032 -0.1556   -0.4675 2.0032 -0.1475
H9 -1.9908 1.2462 -0.6114   -2.0006 1.2462 -0.5787
H10 -0.5048 -2.0073 -0.1547   -0.5072 -2.0073 -0.1470
H11 -1.4887 -1.2181 1.0760   -1.4710 -1.2185 1.0997
H12 -2.0157 -1.2203 -0.6096   -2.0252 -1.2203 -0.5771
Atom - Atom Distances (Å)
  H1 O2 O3 C4 C5 H6 H7 H8 H9 H10 H11 H12
H1 0.9452 2.0459 2.9871 2.9961 1.5074 3.4826 2.9008 3.8714 2.9171 3.4903 3.8790
O2 0.9452 2.9911 3.8669 3.8827 0.9393 4.3109 3.6375 4.7721 3.6667 4.3253 4.7859
O3 2.0459 2.9911 1.3925 1.3924 3.3778 2.0523 2.0066 2.0512 2.0066 2.0523 2.0512
C4 2.9871 3.8669 1.3925 2.3403 4.2828 1.0863 1.0794 1.0864 3.2483 2.6308 2.6367
C5 2.9961 3.8827 1.3924 2.3403 4.2945 2.6303 3.2483 2.6370 1.0795 1.0863 1.0864
H6 1.5074 0.9393 3.3778 4.2828 4.2945 4.8996 3.9766 5.0640 3.9985 4.9098 5.0748
H7 3.4826 4.3109 2.0523 1.0863 2.6303 4.8996 1.7622 1.7661 3.5975 2.4526 3.0274
H8 2.9008 3.6375 2.0066 1.0794 3.2483 3.9766 1.7622 1.7633 4.0107 3.5975 3.6058
H9 3.8714 4.7721 2.0512 1.0864 2.6370 5.0640 1.7661 1.7633 3.6058 3.0286 2.4666
H10 2.9171 3.6667 2.0066 3.2483 1.0795 3.9985 3.5975 4.0107 3.6058 1.7622 1.7632
H11 3.4903 4.3253 2.0523 2.6308 1.0863 4.9098 2.4526 3.5975 3.0286 1.7622 1.7661
H12 3.8790 4.7859 2.0512 2.6367 1.0864 5.0748 3.0274 3.6058 2.4666 1.7632 1.7661
Maximum atom distance is 5.0748Å 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 114.354
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
H1 O2 H6 106.247 H1 O3 C4 119.411
H1 O3 C5 120.039 O2 H1 O3 179.418
O3 C4 H7 111.176 O3 C4 H8 107.868
O3 C4 H9 111.075 O3 C5 H10 107.873
O3 C5 H11 111.179 O3 C5 H12 111.080
H7 C4 H8 108.914 H7 C4 H9 108.754
H8 C4 H9 109.004 H10 C5 H11 108.912
H10 C5 H12 108.996 H11 C5 H12 108.751

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