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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/TZVP


Point group is C1
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
H1 1.5490 -0.3467 0.0794   1.5502 -0.3466 0.0533
O2 2.4894 -0.2113 0.1329   2.4913 -0.2112 0.0909
O3 -0.4340 -0.0963 -0.2123   -0.4375 -0.0963 -0.2050
C4 -0.6916 1.2555 0.0339   -0.6910 1.2554 0.0457
C5 -1.5084 -0.9427 0.0660   -1.5071 -0.9428 0.0912
H6 2.8150 -0.3817 -0.7397   2.8022 -0.3815 -0.7870
H7 -0.9675 1.4198 1.0726   -0.9494 1.4196 1.0890
H8 0.2159 1.8009 -0.1796   0.2128 1.8010 -0.1829
H9 -1.4921 1.6223 -0.6041   -1.5021 1.6223 -0.5786
H10 -1.1963 -1.9529 -0.1585   -1.1987 -1.9529 -0.1386
H11 -1.7950 -0.8841 1.1132   -1.7760 -0.8844 1.1432
H12 -2.3714 -0.6938 -0.5471   -2.3802 -0.6938 -0.5072
Atom - Atom Distances (Å)
  H1 O2 O3 C4 C5 H6 H7 H8 H9 H10 H11 H12
H1 0.9515 2.0200 2.7549 3.1151 1.5083 3.2311 2.5410 3.6868 3.1895 3.5413 3.9853
O2 0.9515 2.9460 3.5043 4.0647 0.9468 3.9362 3.0521 4.4449 4.0868 4.4463 4.9318
O3 2.0200 2.9460 1.3979 1.3958 3.3039 2.0576 2.0057 2.0558 2.0077 2.0567 2.0549
C4 2.7549 3.5043 1.3979 2.3452 3.9465 1.0872 1.0801 1.0873 3.2535 2.6383 2.6379
C5 3.1151 4.0647 1.3958 2.3452 4.4335 2.6243 3.2498 2.6511 1.0809 1.0874 1.0874
H6 1.5083 0.9468 3.3039 3.9465 4.4335 4.5648 3.4399 4.7524 4.3470 4.9938 5.1994
H7 3.2311 3.9362 2.0576 1.0872 2.6243 4.5648 1.7646 1.7685 3.5976 2.4484 3.0102
H8 2.5410 3.0521 2.0057 1.0801 3.2498 3.4399 1.7646 1.7690 4.0107 3.5951 3.6129
H9 3.6868 4.4449 2.0558 1.0873 2.6511 4.7524 1.7685 1.7690 3.6149 3.0534 2.4780
H10 3.1895 4.0868 2.0077 3.2535 1.0809 4.3470 3.5976 4.0107 3.6149 1.7658 1.7656
H11 3.5413 4.4463 2.0567 2.6383 1.0874 4.9938 2.4484 3.5951 3.0534 1.7658 1.7678
H12 3.9853 4.9318 2.0549 2.6379 1.0874 5.1994 3.0102 3.6129 2.4780 1.7656 1.7678
Maximum atom distance is 5.1994Å 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 114.170
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
H1 O2 H6 105.219 H1 O3 C4 105.982
H1 O3 C5 130.672 O2 H1 O3 163.870
O3 C4 H7 111.170 O3 C4 H8 107.379
O3 C4 H9 111.009 O3 C5 H10 107.640
O3 C5 H11 111.237 O3 C5 H12 111.082
H7 C4 H8 109.008 H7 C4 H9 108.831
H8 C4 H9 109.402 H10 C5 H11 109.051
H10 C5 H12 109.030 H11 C5 H12 108.753

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