return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry

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_cp_opt/6-31G*


Point group is C1
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
H1 1.4564 -0.0005 -0.0774   1.4543 -0.0005 -0.1106
O2 2.4110 -0.0003 0.1700   2.4142 -0.0003 0.1149
O3 -0.4499 -0.0001 -0.4102   -0.4591 -0.0001 -0.3998
C4 -1.0593 1.1761 0.1067   -1.0566 1.1761 0.1308
C5 -1.0606 -1.1756 0.1067   -1.0578 -1.1757 0.1309
H6 2.8574 -0.0009 -0.6979   2.8407 -0.0008 -0.7629
H7 -0.9865 1.2241 1.2132   -0.9586 1.2241 1.2354
H8 -0.5228 2.0345 -0.3261   -0.5301 2.0344 -0.3141
H9 -2.1302 1.2342 -0.1791   -2.1337 1.2341 -0.1304
H10 -0.5249 -2.0346 -0.3260   -0.5322 -2.0346 -0.3140
H11 -0.9878 -1.2237 1.2133   -0.9598 -1.2237 1.2355
H12 -2.1315 -1.2325 -0.1790   -2.1350 -1.2326 -0.1303
Atom - Atom Distances (Å)
  H1 O2 O3 C4 C5 H6 H7 H8 H9 H10 H11 H12
H1 0.9861 1.9351 2.7834 2.7839 1.5323 3.0221 2.8496 3.7945 2.8504 3.0225 3.7949
O2 0.9861 2.9191 3.6648 3.6656 0.9759 3.7590 3.6046 4.7189 3.6061 3.7598 4.7195
O3 1.9351 2.9191 1.4220 1.4220 3.3198 2.1029 2.0376 2.0977 2.0376 2.1029 2.0977
C4 2.7834 3.6648 1.4220 2.3517 4.1681 1.1100 1.1009 1.1098 3.2835 2.6436 2.6519
C5 2.7839 3.6656 1.4220 2.3517 4.1687 2.6436 3.2835 2.6519 1.1009 1.1100 1.1098
H6 1.5323 0.9759 3.3198 4.1681 4.1687 4.4641 3.9631 5.1643 3.9642 4.4647 5.1648
H7 3.0221 3.7590 2.1029 1.1100 2.6436 4.4641 1.8003 1.8018 3.6334 2.4478 3.0470
H8 2.8496 3.6046 2.0376 1.1009 3.2835 3.9631 1.8003 1.8016 4.0690 3.6334 3.6446
H9 3.7945 4.7189 2.0977 1.1098 2.6519 5.1643 1.8018 1.8016 3.6446 3.0471 2.4667
H10 2.8504 3.6061 2.0376 3.2835 1.1009 3.9642 3.6334 4.0690 3.6446 1.8004 1.8016
H11 3.0225 3.7598 2.1029 2.6436 1.1100 4.4647 2.4478 3.6334 3.0471 1.8004 1.8018
H12 3.7949 4.7195 2.0977 2.6519 1.1098 5.1648 3.0470 3.6446 2.4667 1.8016 1.8018
Maximum atom distance is 5.1648Å between atoms H6 and H12.
picture of water dimethylether dimer
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C4 O3 C5 111.568
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
H1 O2 H6 102.696 H1 O3 C4 111.094
H1 O3 C5 111.124 O2 H1 O3 175.377
O3 C4 H7 111.715 O3 C4 H8 107.047
O3 C4 H9 111.299 O3 C5 H10 107.047
O3 C5 H11 111.715 O3 C5 H12 111.299
H7 C4 H8 109.037 H7 C4 H9 108.526
H8 C4 H9 109.164 H10 C5 H11 109.037
H10 C5 H12 109.164 H11 C5 H12 108.525

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