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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

B2PLYP/6-31G*


Point group is C1
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
H1 1.4377 -0.5080 0.0981   -1.4371 -0.5037 -0.1256
O2 2.3873 -0.2972 0.1434   -2.3849 -0.2900 -0.1894
O3 -0.4209 -0.1456 -0.2408   0.4157 -0.1467 0.2490
C4 -0.4708 1.2474 0.0311   0.4752 1.2460 -0.0227
C5 -1.6324 -0.8045 0.0791   1.6311 -0.8096 -0.0471
H6 2.6981 -0.4602 -0.7574   -2.7137 -0.4515 0.7053
H7 -0.7384 1.4372 1.0788   0.7635 1.4343 -1.0651
H8 0.5296 1.6332 -0.1585   -0.5275 1.6349 0.1474
H9 -1.2003 1.7486 -0.6180   1.1935 1.7453 0.6402
H10 -1.4961 -1.8601 -0.1572   1.4870 -1.8646 0.1871
H11 -1.8751 -0.6995 1.1449   1.8947 -0.7060 -1.1081
H12 -2.4671 -0.4065 -0.5128   2.4555 -0.4137 0.5606
Atom - Atom Distances (Å)
  H1 O2 O3 C4 C5 H6 H7 H8 H9 H10 H11 H12
H1 0.9737 1.9237 2.5940 3.0844 1.5240 3.0792 2.3400 3.5446 3.2404 3.4796 3.9536
O2 0.9737 2.8384 3.2507 4.0520 0.9668 3.6950 2.6960 4.1995 4.1968 4.3969 4.8997
O3 1.9237 2.8384 1.4202 1.4157 3.1772 2.0850 2.0185 2.0827 2.0255 2.0837 2.0806
C4 2.5940 3.2507 1.4202 2.3584 3.6851 1.0978 1.0888 1.0976 3.2777 2.6464 2.6489
C5 3.0844 4.0520 1.4157 2.3584 4.4240 2.6123 3.2669 2.6816 1.0902 1.0982 1.0980
H6 1.5240 0.9668 3.1772 3.6851 4.4240 4.3338 3.0731 4.4829 4.4622 4.9589 5.1713
H7 3.0792 3.6950 2.0850 1.0978 2.6123 4.3338 1.7824 1.7859 3.6019 2.4212 2.9868
H8 2.3400 2.6960 2.0185 1.0888 3.2669 3.0731 1.7824 1.7935 4.0381 3.5949 3.6422
H9 3.5446 4.1995 2.0827 1.0976 2.6816 4.4829 1.7859 1.7935 3.6500 3.0914 2.5021
H10 3.2404 4.1968 2.0255 3.2777 1.0902 4.4622 3.6019 4.0381 3.6500 1.7849 1.7839
H11 3.4796 4.3969 2.0837 2.6464 1.0982 4.9589 2.4212 3.5949 3.0914 1.7849 1.7845
H12 3.9536 4.8997 2.0806 2.6489 1.0980 5.1713 2.9868 3.6422 2.5021 1.7839 1.7845
Maximum atom distance is 5.1713Å 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 112.534
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
H1 O2 H6 103.514 H1 O3 C4 100.663
H1 O3 C5 134.370 O2 H1 O3 155.446
O3 C4 H7 111.149 O3 C4 H8 106.372
O3 C4 H9 110.977 O3 C5 H10 107.141
O3 C5 H11 111.344 O3 C5 H12 111.102
H7 C4 H8 109.203 H7 C4 H9 108.876
H8 C4 H9 110.234 H10 C5 H11 109.300
H10 C5 H12 109.220 H11 C5 H12 108.694

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