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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

HF_cp/aug-cc-pVTZ


Point group is C1
Atom Internal
x (Å) y (Å) z (Å)
H1 1.6246 -0.0168 0.0336
O2 2.5658 -0.0086 0.1266
O3 -0.4159 -0.0043 -0.1599
C4 -1.1284 1.1779 0.0368
C5 -1.1637 -1.1640 0.0384
H6 2.9174 -0.0219 -0.7452
H7 -1.5120 1.2404 1.0515
H8 -0.4535 2.0033 -0.1339
H9 -1.9614 1.2522 -0.6570
H10 -0.5143 -2.0097 -0.1320
H11 -1.5484 -1.2140 1.0533
H12 -1.9990 -1.2138 -0.6549
Atom - Atom Distances (Å)
  H1 O2 O3 C4 C5 H6 H7 H8 H9 H10 H11 H12
H1 0.9458 2.0496 3.0010 3.0150 1.5093 3.5291 2.9029 3.8661 2.9282 3.5413 3.8778
O2 0.9458 2.9954 3.8810 3.9053 0.9402 4.3638 3.6375 4.7643 3.6822 4.3861 4.7855
O3 2.0496 2.9954 1.3942 1.3941 3.3843 2.0538 2.0081 2.0529 2.0081 2.0538 2.0529
C4 3.0010 3.8810 1.3942 2.3421 4.2917 1.0866 1.0798 1.0867 3.2506 2.6326 2.6375
C5 3.0150 3.9053 1.3941 2.3421 4.3097 2.6323 3.2505 2.6378 1.0798 1.0866 1.0867
H6 1.5093 0.9402 3.3843 4.2917 4.3097 4.9437 3.9797 5.0432 4.0130 4.9597 5.0596
H7 3.5291 4.3638 2.0538 1.0866 2.6323 4.9437 1.7628 1.7666 3.5999 2.4546 3.0285
H8 2.9029 3.6375 2.0081 1.0798 3.2505 3.9797 1.7628 1.7640 4.0135 3.5999 3.6069
H9 3.8661 4.7643 2.0529 1.0867 2.6378 5.0432 1.7666 1.7640 3.6069 3.0295 2.4663
H10 2.9282 3.6822 2.0081 3.2506 1.0798 4.0130 3.5999 4.0135 3.6069 1.7628 1.7638
H11 3.5413 4.3861 2.0538 2.6326 1.0866 4.9597 2.4546 3.5999 3.0295 1.7628 1.7666
H12 3.8778 4.7855 2.0529 2.6375 1.0867 5.0596 3.0285 3.6069 2.4663 1.7638 1.7666
Maximum atom distance is 5.0596Å 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.