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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

PBEPBE/6-31+G**


Point group is C1
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
H1 -1.3892 -0.0058 -0.1207   1.3909 0.0094 0.0980
O2 -2.3317 -0.0030 0.1705   2.3284 0.0256 -0.2085
O3 0.4315 -0.0009 -0.4172   -0.4245 -0.0093 0.4241
C4 1.0369 -1.1826 0.1100   -1.0248 -1.1937 -0.1029
C5 1.0251 1.1873 0.1090   -1.0404 1.1761 -0.0825
H6 -2.8520 -0.0101 -0.6502   2.8622 0.0180 0.6036
H7 0.9324 -1.2285 1.2121   -0.9378 -1.2295 -1.2069
H8 0.5142 -2.0391 -0.3397   -0.4850 -2.0477 0.3311
H9 2.1113 -1.2256 -0.1557   -2.0942 -1.2514 0.1799
H10 0.4935 2.0382 -0.3408   -0.5114 2.0295 0.3657
H11 0.9206 1.2329 1.2111   -0.9545 1.2317 -1.1857
H12 2.0990 1.2409 -0.1571   -2.1103 1.2150 0.2015
Atom - Atom Distances (Å)
  H1 O2 O3 C4 C5 H6 H7 H8 H9 H10 H11 H12
H1 0.9865 1.8446 2.7062 2.7028 1.5558 2.9429 2.7938 3.7071 2.7876 2.9399 3.7044
O2 0.9865 2.8249 3.5696 3.5621 0.9718 3.6388 3.5362 4.6197 3.5227 3.6314 4.6136
O3 1.8446 2.8249 1.4286 1.4287 3.2918 2.1006 2.0414 2.0953 2.0414 2.1006 2.0953
C4 2.7062 3.5696 1.4286 2.3700 4.1323 1.1080 1.0995 1.1077 3.2973 2.6571 2.6595
C5 2.7028 3.5621 1.4287 2.3700 4.1283 2.6574 3.2973 2.6593 1.0995 1.1079 1.1077
H6 1.5558 0.9718 3.2918 4.1323 4.1283 4.3903 3.9427 5.1339 3.9350 4.3866 5.1304
H7 2.9429 3.6388 2.1006 1.1080 2.6574 4.3903 1.7999 1.8057 3.6436 2.4614 3.0552
H8 2.7938 3.5362 2.0414 1.0995 3.2973 3.9427 1.7999 1.8018 4.0774 3.6436 3.6474
H9 3.7071 4.6197 2.0953 1.1077 2.6593 5.1339 1.8057 1.8018 3.6474 3.0545 2.4665
H10 2.7876 3.5227 2.0414 3.2973 1.0995 3.9350 3.6436 4.0774 3.6474 1.7998 1.8019
H11 2.9399 3.6314 2.1006 2.6571 1.1079 4.3866 2.4614 3.6436 3.0545 1.7998 1.8058
H12 3.7044 4.6136 2.0953 2.6595 1.1077 5.1304 3.0552 3.6474 2.4665 1.8019 1.8058
Maximum atom distance is 5.1339Å 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 112.084
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
H1 O2 H6 105.207 H1 O3 C4 110.897
H1 O3 C5 110.679 O2 H1 O3 172.077
O3 C4 H7 111.185 O3 C4 H8 106.980
O3 C4 H9 110.770 O3 C5 H10 106.977
O3 C5 H11 111.183 O3 C5 H12 110.766
H7 C4 H8 109.248 H7 C4 H9 109.175
H8 C4 H9 109.439 H10 C5 H11 109.243
H10 C5 H12 109.448 H11 C5 H12 109.179

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