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


Point group is C1
Atom Internal
x (Å) y (Å) z (Å)
H1 1.4318 -0.0148 -0.0888
O2 2.3794 -0.0083 0.1666
O3 -0.4219 -0.0027 -0.3814
C4 -1.0400 1.1860 0.0971
C5 -1.0712 -1.1736 0.0993
H6 2.8580 -0.0228 -0.6746
H7 -1.0260 1.2276 1.2004
H8 -0.4699 2.0323 -0.3026
H9 -2.0860 1.2522 -0.2501
H10 -0.5253 -2.0355 -0.3008
H11 -1.0562 -1.2146 1.2027
H12 -2.1192 -1.2116 -0.2458
Atom - Atom Distances (Å)
  H1 O2 O3 C4 C5 H6 H7 H8 H9 H10 H11 H12
H1 0.9814 1.8766 2.7543 2.7646 1.5418 3.0407 2.8022 3.7424 2.8210 3.0492 3.7506
O2 0.9814 2.8543 3.6226 3.6426 0.9679 3.7673 3.5359 4.6585 3.5728 3.7858 4.6750
O3 1.8766 2.8543 1.4227 1.4226 3.2930 2.0929 2.0370 2.0883 2.0370 2.0929 2.0883
C4 2.7543 3.6226 1.4227 2.3598 4.1534 1.1042 1.0958 1.1041 3.2865 2.6430 2.6516
C5 2.7646 3.6426 1.4226 2.3598 4.1667 2.6420 3.2864 2.6526 1.0959 1.1043 1.1041
H6 1.5418 0.9679 3.2930 4.1534 4.1667 4.4904 3.9290 5.1233 3.9543 4.5017 5.1351
H7 3.0407 3.7673 2.0929 1.1042 2.6420 4.4904 1.7932 1.7968 3.6265 2.4423 3.0392
H8 2.8022 3.5359 2.0370 1.0958 3.2864 3.9290 1.7932 1.7952 4.0681 3.6265 3.6395
H9 3.7424 4.6585 2.0883 1.1041 2.6526 5.1233 1.7968 1.7952 3.6396 3.0424 2.4640
H10 2.8210 3.5728 2.0370 3.2865 1.0959 3.9543 3.6265 4.0681 3.6396 1.7934 1.7951
H11 3.0492 3.7858 2.0929 2.6430 1.1043 4.5017 2.4423 3.6265 3.0424 1.7934 1.7967
H12 3.7506 4.6750 2.0883 2.6516 1.1041 5.1351 3.0392 3.6395 2.4640 1.7951 1.7967
Maximum atom distance is 5.1351Å between atoms H6 and H12.
picture of water dimethylether dimer
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle

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