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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

PBEPBEultrafine/aug-cc-pVTZ


Point group is C1
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
H1 -1.4608 -0.0205 -0.0017   -1.4604 -0.0205 0.0349
O2 -2.4302 -0.0252 0.1550   -2.4255 -0.0253 0.2158
O3 0.3869 -0.0078 -0.2999   0.3792 -0.0078 -0.3094
C4 1.1250 -1.1655 0.0753   1.1266 -1.1655 0.0471
C5 1.0503 1.1955 0.0733   1.0518 1.1955 0.0470
H6 -2.8170 -0.0191 -0.7334   -2.8344 -0.0191 -0.6627
H7 1.2863 -1.2006 1.1674   1.3151 -1.2007 1.1348
H8 0.5364 -2.0377 -0.2313   0.5304 -2.0376 -0.2447
H9 2.1059 -1.1882 -0.4314   2.0944 -1.1882 -0.4840
H10 0.4077 2.0280 -0.2356   0.4016 2.0280 -0.2456
H11 1.2079 1.2430 1.1655   1.2367 1.2430 1.1349
H12 2.0283 1.2792 -0.4326   2.0168 1.2793 -0.4832
Atom - Atom Distances (Å)
  H1 O2 O3 C4 C5 H6 H7 H8 H9 H10 H11 H12
H1 0.9819 1.8716 2.8291 2.7910 1.5410 3.2104 2.8479 3.7775 2.7825 3.1750 3.7482
O2 0.9819 2.8536 3.7344 3.6892 0.9690 4.0273 3.6055 4.7193 3.5244 3.9831 4.6824
O3 1.8716 2.8536 1.4233 1.4238 3.2330 2.0940 2.0365 2.0894 2.0369 2.0942 2.0901
C4 2.8291 3.7344 1.4233 2.3622 4.1842 1.1045 1.0960 1.1042 3.2878 2.6450 2.6553
C5 2.7910 3.6892 1.4238 2.3622 4.1330 2.6447 3.2879 2.6554 1.0961 1.1046 1.1043
H6 1.5410 0.9690 3.2330 4.1842 4.1330 4.6740 3.9461 5.0688 3.8519 4.6258 5.0252
H7 3.2104 4.0273 2.0940 1.1045 2.6447 4.6740 1.7943 1.7966 3.6283 2.4449 3.0431
H8 2.8479 3.6055 2.0365 1.0960 3.2879 3.9461 1.7943 1.7958 4.0677 3.6283 3.6425
H9 3.7775 4.7193 2.0894 1.1042 2.6554 5.0688 1.7966 1.7958 3.6423 3.0442 2.4687
H10 2.7825 3.5244 2.0369 3.2878 1.0961 3.8519 3.6283 4.0677 3.6423 1.7943 1.7961
H11 3.1750 3.9831 2.0942 2.6450 1.1046 4.6258 2.4449 3.6283 3.0442 1.7943 1.7967
H12 3.7482 4.6824 2.0901 2.6553 1.1043 5.0252 3.0431 3.6425 2.4687 1.7961 1.7967
Maximum atom distance is 5.0688Å between atoms H6 and H9.
picture of water dimethylether dimer
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C4 O3 C5 112.127
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
H1 O2 H6 104.341 H1 O3 C4 117.677
H1 O3 C5 115.084 O2 H1 O3 179.888
O3 C4 H7 111.241 O3 C4 H8 107.155
O3 C4 H9 110.884 O3 C5 H10 107.151
O3 C5 H11 111.220 O3 C5 H12 110.897
H7 C4 H8 109.253 H7 C4 H9 108.864
H8 C4 H9 109.407 H10 C5 H11 109.245
H10 C5 H12 109.426 H11 C5 H12 108.864

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