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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/6-311+G(3df,2pd)


Point group is C1
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
H1 -1.4285 -0.0001 -0.0929   1.4263 -0.0020 0.1225
O2 -2.3749 -0.0001 0.1672   2.3779 -0.0031 -0.1178
O3 0.4240 -0.0000 -0.3866   -0.4319 0.0004 0.3777
C4 1.0530 -1.1798 0.0998   -1.0523 -1.1783 -0.1221
C5 1.0528 1.1799 0.0997   -1.0489 1.1813 -0.1211
H6 -2.8577 -0.0003 -0.6717   2.8432 -0.0043 0.7308
H7 1.0256 -1.2216 1.2029   -1.0020 -1.2198 -1.2244
H8 0.5005 -2.0342 -0.3071   -0.5094 -2.0336 0.2958
H9 2.1042 -1.2308 -0.2341   -2.1102 -1.2281 0.1899
H10 0.5000 2.0342 -0.3071   -0.5036 2.0347 0.2975
H11 1.0253 1.2217 1.2029   -0.9985 1.2235 -1.2234
H12 2.1039 1.2311 -0.2341   -2.1067 1.2338 0.1910
Atom - Atom Distances (Å)
  H1 O2 O3 C4 C5 H6 H7 H8 H9 H10 H11 H12
H1 0.9815 1.8756 2.7544 2.7543 1.5420 3.0321 2.8115 3.7436 2.8113 3.0320 3.7435
O2 0.9815 2.8532 3.6259 3.6257 0.9679 3.7588 3.5540 4.6624 3.5536 3.7586 4.6623
O3 1.8756 2.8532 1.4227 1.4227 3.2941 2.0930 2.0372 2.0883 2.0372 2.0930 2.0883
C4 2.7544 3.6259 1.4227 2.3596 4.1570 1.1042 1.0958 1.1041 3.2864 2.6428 2.6510
C5 2.7543 3.6257 1.4227 2.3596 4.1569 2.6429 3.2864 2.6510 1.0958 1.1042 1.1041
H6 1.5420 0.9679 3.2941 4.1570 4.1569 4.4817 3.9430 5.1309 3.9429 4.4816 5.1308
H7 3.0321 3.7588 2.0930 1.1042 2.6429 4.4817 1.7933 1.7968 3.6271 2.4433 3.0403
H8 2.8115 3.5540 2.0372 1.0958 3.2864 3.9430 1.7933 1.7952 4.0684 3.6271 3.6384
H9 3.7436 4.6624 2.0883 1.1041 2.6510 5.1309 1.7968 1.7952 3.6384 3.0403 2.4618
H10 2.8113 3.5536 2.0372 3.2864 1.0958 3.9429 3.6271 4.0684 3.6384 1.7933 1.7952
H11 3.0320 3.7586 2.0930 2.6428 1.1042 4.4816 2.4433 3.6271 3.0403 1.7933 1.7968
H12 3.7435 4.6623 2.0883 2.6510 1.1041 5.1308 3.0403 3.6384 2.4618 1.7952 1.7968
Maximum atom distance is 5.1309Å 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 112.050
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
H1 O2 H6 104.557 H1 O3 C4 112.528
H1 O3 C5 112.521 O2 H1 O3 173.644
O3 C4 H7 111.218 O3 C4 H8 107.258
O3 C4 H9 110.847 O3 C5 H10 107.258
O3 C5 H11 111.218 O3 C5 H12 110.847
H7 C4 H8 109.198 H7 C4 H9 108.905
H8 C4 H9 109.377 H10 C5 H11 109.197
H10 C5 H12 109.377 H11 C5 H12 108.905

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