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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_cp_opt/aug-cc-pVTZ


Point group is C1
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
H1 -1.4427 -0.0000 -0.0899   -1.4444 -0.0000 -0.0556
O2 -2.3915 -0.0000 0.1656   -2.3869 -0.0000 0.2223
O3 0.4142 -0.0000 -0.3662   0.4054 -0.0000 -0.3759
C4 1.0645 -1.1811 0.0937   1.0665 -1.1811 0.0684
C5 1.0645 1.1811 0.0937   1.0664 1.1811 0.0684
H6 -2.8709 -0.0000 -0.6766   -2.8861 -0.0000 -0.6083
H7 1.0847 -1.2222 1.1973   1.1128 -1.2222 1.1712
H8 0.4939 -2.0352 -0.2889   0.4869 -2.0352 -0.3005
H9 2.1004 -1.2324 -0.2854   2.0931 -1.2324 -0.3351
H10 0.4938 2.0352 -0.2889   0.4868 2.0352 -0.3005
H11 1.0846 1.2222 1.1972   1.1127 1.2222 1.1712
H12 2.1004 1.2325 -0.2854   2.0930 1.2325 -0.3351
Atom - Atom Distances (Å)
  H1 O2 O3 C4 C5 H6 H7 H8 H9 H10 H11 H12
H1 0.9826 1.8773 2.7775 2.7775 1.5441 3.0883 2.8163 3.7564 2.8163 3.0883 3.7564
O2 0.9826 2.8556 3.6530 3.6529 0.9691 3.8264 3.5600 4.6797 3.5600 3.8264 4.6797
O3 1.8773 2.8556 1.4246 1.4246 3.2997 2.0946 2.0382 2.0902 2.0382 2.0946 2.0902
C4 2.7775 3.6530 1.4246 2.3622 4.1804 1.1045 1.0961 1.1043 3.2888 2.6446 2.6537
C5 2.7775 3.6529 1.4246 2.3622 4.1804 2.6446 3.2888 2.6537 1.0961 1.1045 1.1043
H6 1.5441 0.9691 3.2997 4.1804 4.1804 4.5444 3.9515 5.1367 3.9514 4.5444 5.1367
H7 3.0883 3.8264 2.0946 1.1045 2.6446 4.5444 1.7940 1.7972 3.6288 2.4444 3.0422
H8 2.8163 3.5600 2.0382 1.0961 3.2888 3.9515 1.7940 1.7959 4.0703 3.6288 3.6412
H9 3.7564 4.6797 2.0902 1.1043 2.6537 5.1367 1.7972 1.7959 3.6412 3.0422 2.4649
H10 2.8163 3.5600 2.0382 3.2888 1.0961 3.9514 3.6288 4.0703 3.6412 1.7940 1.7959
H11 3.0883 3.8264 2.0946 2.6446 1.1045 4.5444 2.4444 3.6288 3.0422 1.7940 1.7972
H12 3.7564 4.6797 2.0902 2.6537 1.1043 5.1367 3.0422 3.6412 2.4649 1.7959 1.7972
Maximum atom distance is 5.1367Å 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 112.010
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
H1 O2 H6 104.580 H1 O3 C4 113.831
H1 O3 C5 113.830 O2 H1 O3 173.392
O3 C4 H7 111.204 O3 C4 H8 107.197
O3 C4 H9 110.852 O3 C5 H10 107.197
O3 C5 H11 111.204 O3 C5 H12 110.852
H7 C4 H8 109.225 H7 C4 H9 108.916
H8 C4 H9 109.409 H10 C5 H11 109.225
H10 C5 H12 109.409 H11 C5 H12 108.916

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