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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

MP2_cp/6-311+G(3df,2pd)


Point group is C1
Atom Internal
x (Å) y (Å) z (Å)
O1 0.4866 -0.0001 -0.4980
C2 0.9730 1.1676 0.1366
C3 0.9751 -1.1668 0.1369
H4 0.5663 -2.0201 -0.3946
H5 0.6553 -1.2033 1.1812
H6 0.5629 2.0200 -0.3954
H7 2.0641 1.2014 0.0950
H8 0.6526 1.2040 1.1807
H9 2.0664 -1.1988 0.0948
O10 -2.2450 -0.0005 0.1719
H11 -1.3543 -0.0005 -0.2107
H12 -2.8345 -0.0031 -0.5828
Atom - Atom Distances (Å)
  O1 C2 C3 H4 H5 H6 H7 H8 H9 O10 H11 H12
O1 1.4152 1.4152 2.0242 2.0726 2.0242 2.0698 2.0726 2.0698 2.8126 1.8632 3.3222
C2 1.4152 2.3344 3.2572 2.6102 1.0853 1.0925 1.0928 2.6072 3.4236 2.6270 4.0479
C3 1.4152 2.3344 1.0853 1.0928 3.2571 2.6069 2.6104 1.0925 3.4251 2.6282 4.0479
H4 2.0242 3.2572 1.0853 1.7772 4.0401 3.5863 3.5894 1.7788 3.5076 2.7931 3.9584
H5 2.0726 2.6102 1.0928 1.7772 3.5894 2.9911 2.4072 1.7808 3.2981 2.7244 4.0904
H6 2.0242 1.0853 3.2571 4.0401 3.5894 1.7788 1.7772 3.5863 3.5056 2.7915 3.9587
H7 2.0698 1.0925 2.6069 3.5863 2.9911 1.7788 1.7808 2.4003 4.4743 3.6365 5.0899
H8 2.0726 1.0928 2.6104 3.5894 2.4072 1.7772 1.7808 2.9919 3.2962 2.7230 4.0899
H9 2.0698 2.6072 1.0925 1.7788 1.7808 3.5863 2.4003 2.9919 4.4755 3.6374 5.0899
O10 2.8126 3.4236 3.4251 3.5076 3.2981 3.5056 4.4743 3.2962 4.4755 0.9694 0.9577
H11 1.8632 2.6270 2.6282 2.7931 2.7244 2.7915 3.6365 2.7230 3.6374 0.9694 1.5263
H12 3.3222 4.0479 4.0479 3.9584 4.0904 3.9587 5.0899 4.0899 5.0899 0.9577 1.5263
Maximum atom distance is 5.0899Å between atoms H9 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.