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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

B3LYPultrafine_cp_opt/6-31G*


Point group is C1
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
H1 1.5130 -0.0003 -0.0199   1.5123 -0.0003 -0.0510
O2 2.4728 -0.0003 0.1569   2.4755 -0.0003 0.1062
O3 -0.4220 -0.0001 -0.3201   -0.4285 -0.0001 -0.3114
C4 -1.0976 1.1781 0.0807   -1.0957 1.1781 0.1032
C5 -1.0987 -1.1776 0.0808   -1.0969 -1.1776 0.1033
H6 2.8659 -0.0009 -0.7276   2.8504 -0.0009 -0.7862
H7 -1.2083 1.2283 1.1749   -1.1840 1.2283 1.1994
H8 -0.4961 2.0259 -0.2561   -0.5013 2.0259 -0.2458
H9 -2.0970 1.2401 -0.3768   -2.1043 1.2401 -0.3337
H10 -0.4981 -2.0261 -0.2560   -0.5032 -2.0261 -0.2457
H11 -1.2094 -1.2277 1.1750   -1.1851 -1.2277 1.1995
H12 -2.0982 -1.2388 -0.3767   -2.1055 -1.2388 -0.3336
Atom - Atom Distances (Å)
  H1 O2 O3 C4 C5 H6 H7 H8 H9 H10 H11 H12
H1 0.9759 1.9581 2.8660 2.8666 1.5268 3.2160 2.8632 3.8338 2.8642 3.2165 3.8343
O2 0.9759 2.9338 3.7606 3.7614 0.9680 4.0120 3.6181 4.7651 3.6194 4.0127 4.7658
O3 1.9581 2.9338 1.4161 1.4161 3.3130 2.0886 2.0284 2.0850 2.0284 2.0886 2.0850
C4 2.8660 3.7606 1.4161 2.3557 4.2134 1.1009 1.0927 1.1009 3.2771 2.6453 2.6555
C5 2.8666 3.7614 1.4161 2.3557 4.2138 2.6453 3.2771 2.6555 1.0928 1.1009 1.1009
H6 1.5268 0.9680 3.3130 4.2134 4.2138 4.6615 3.9539 5.1277 3.9547 4.6618 5.1281
H7 3.2160 4.0120 2.0886 1.1009 2.6453 4.6615 1.7863 1.7882 3.6253 2.4560 3.0472
H8 2.8632 3.6181 2.0284 1.0927 3.2771 3.9539 1.7863 1.7874 4.0520 3.6253 3.6386
H9 3.8338 4.7651 2.0850 1.1009 2.6555 5.1277 1.7882 1.7874 3.6386 3.0473 2.4789
H10 2.8642 3.6194 2.0284 3.2771 1.0928 3.9547 3.6253 4.0520 3.6386 1.7864 1.7874
H11 3.2165 4.0127 2.0886 2.6453 1.1009 4.6618 2.4560 3.6253 3.0473 1.7864 1.7882
H12 3.8343 4.7658 2.0850 2.6555 1.1009 5.1281 3.0472 3.6386 2.4789 1.7874 1.7882
Maximum atom distance is 5.1281Å 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 112.563
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
H1 O2 H6 103.519 H1 O3 C4 115.353
H1 O3 C5 115.390 O2 H1 O3 178.377
O3 C4 H7 111.545 O3 C4 H8 107.199
O3 C4 H9 111.249 O3 C5 H10 107.200
O3 C5 H11 111.545 O3 C5 H12 111.249
H7 C4 H8 109.040 H7 C4 H9 108.616
H8 C4 H9 109.141 H10 C5 H11 109.040
H10 C5 H12 109.141 H11 C5 H12 108.615

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