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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/6-31G(2df,p)


Point group is C1
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
H1 1.4652 -0.5378 0.1126   1.4672 -0.5377 0.0829
O2 2.4051 -0.3032 0.1302   2.4072 -0.3031 0.0813
O3 -0.4169 -0.1573 -0.1685   -0.4202 -0.1574 -0.1601
C4 -0.4622 1.2441 0.0196   -0.4618 1.2441 0.0290
C5 -1.6573 -0.7898 0.0535   -1.6559 -0.7899 0.0871
H6 2.6839 -0.4262 -0.7819   2.6675 -0.4261 -0.8362
H7 -0.8314 1.5017 1.0236   -0.8105 1.5017 1.0403
H8 0.5618 1.6050 -0.0890   0.5598 1.6050 -0.1004
H9 -1.1127 1.7255 -0.7258   -1.1272 1.7254 -0.7030
H10 -1.5146 -1.8601 -0.1122   -1.5165 -1.8601 -0.0815
H11 -2.0139 -0.6301 1.0823   -1.9915 -0.6302 1.1230
H12 -2.4263 -0.4194 -0.6412   -2.4388 -0.4195 -0.5918
Atom - Atom Distances (Å)
  H1 O2 O3 C4 C5 H6 H7 H8 H9 H10 H11 H12
H1 0.9688 1.9407 2.6266 3.1333 1.5159 3.2037 2.3342 3.5314 3.2678 3.6129 3.9656
O2 0.9688 2.8415 3.2600 4.0922 0.9617 3.8119 2.6622 4.1500 4.2245 4.5322 4.8939
O3 1.9407 2.8415 1.4148 1.4100 3.1723 2.0846 2.0174 2.0832 2.0267 2.0829 2.0808
C4 2.6266 3.2600 1.4148 2.3593 3.6511 1.1003 1.0912 1.1002 3.2804 2.6551 2.6574
C5 3.1333 4.0922 1.4100 2.3593 4.4358 2.6219 3.2680 2.6890 1.0923 1.1006 1.1005
H6 1.5159 0.9617 3.1723 3.6511 4.4358 4.3970 3.0181 4.3642 4.4869 5.0583 5.1121
H7 3.2037 3.8119 2.0846 1.1003 2.6219 4.3970 1.7859 1.7860 3.6136 2.4385 3.0010
H8 2.3342 2.6622 2.0174 1.0912 3.2680 3.0181 1.7859 1.7955 4.0396 3.6058 3.6513
H9 3.5314 4.1500 2.0832 1.1002 2.6890 4.3642 1.7860 1.7955 3.6598 3.1033 2.5166
H10 3.2678 4.2245 2.0267 3.2804 1.0923 4.4869 3.6136 4.0396 3.6598 1.7858 1.7851
H11 3.6129 4.5322 2.0829 2.6551 1.1006 5.0583 2.4385 3.6058 3.1033 1.7858 1.7847
H12 3.9656 4.8939 2.0808 2.6574 1.1005 5.1121 3.0010 3.6513 2.5166 1.7851 1.7847
Maximum atom distance is 5.1121Å 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 113.280
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
H1 O2 H6 103.483 H1 O3 C4 101.887
H1 O3 C5 137.943 O2 H1 O3 153.636
O3 C4 H7 111.348 O3 C4 H8 106.517
O3 C4 H9 111.237 O3 C5 H10 107.498
O3 C5 H11 111.537 O3 C5 H12 111.367
H7 C4 H8 109.166 H7 C4 H9 108.511
H8 C4 H9 110.037 H10 C5 H11 109.047
H10 C5 H12 108.987 H11 C5 H12 108.353

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