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

B3LYPultrafine_cp_opt/aug-cc-pVTZ


Point group is C1
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
H1 1.4906 -0.0000 -0.0515   1.4892 -0.0000 -0.0829
O2 2.4404 -0.0000 0.1532   2.4431 -0.0000 0.1018
O3 -0.3990 -0.0000 -0.2885   -0.4050 -0.0000 -0.2800
C4 -1.0930 1.1827 0.0720   -1.0913 1.1827 0.0950
C5 -1.0931 -1.1827 0.0720   -1.0913 -1.1827 0.0950
H6 2.8854 -0.0000 -0.6982   2.8701 -0.0000 -0.7587
H7 -1.2585 1.2292 1.1536   -1.2340 1.2292 1.1798
H8 -0.4765 2.0254 -0.2316   -0.4813 2.0254 -0.2215
H9 -2.0602 1.2388 -0.4384   -2.0690 1.2388 -0.3950
H10 -0.4766 -2.0254 -0.2316   -0.4814 -2.0254 -0.2215
H11 -1.2586 -1.2291 1.1536   -1.2340 -1.2291 1.1798
H12 -2.0603 -1.2387 -0.4384   -2.0691 -1.2387 -0.3949
Atom - Atom Distances (Å)
  H1 O2 O3 C4 C5 H6 H7 H8 H9 H10 H11 H12
H1 0.9716 1.9045 2.8442 2.8442 1.5374 3.2436 2.8292 3.7806 2.8293 3.2437 3.7806
O2 0.9716 2.8736 3.7270 3.7271 0.9607 4.0242 3.5720 4.7054 3.5721 4.0242 4.7054
O3 1.9045 2.8736 1.4179 1.4179 3.3099 2.0807 2.0277 2.0777 2.0277 2.0807 2.0777
C4 2.8442 3.7270 1.4179 2.3654 4.2214 1.0951 1.0874 1.0951 3.2809 2.6484 2.6569
C5 2.8442 3.7271 1.4179 2.3654 4.2214 2.6484 3.2809 2.6569 1.0874 1.0951 1.0951
H6 1.5374 0.9607 3.3099 4.2214 4.2214 4.7024 3.9526 5.1051 3.9526 4.7024 5.1051
H7 3.2436 4.0242 2.0807 1.0951 2.6484 4.7024 1.7788 1.7825 3.6225 2.4583 3.0443
H8 2.8292 3.5720 2.0277 1.0874 3.2809 3.9526 1.7788 1.7804 4.0509 3.6225 3.6340
H9 3.7806 4.7054 2.0777 1.0951 2.6569 5.1051 1.7825 1.7804 3.6340 3.0443 2.4775
H10 2.8293 3.5721 2.0277 3.2809 1.0874 3.9526 3.6225 4.0509 3.6340 1.7788 1.7804
H11 3.2437 4.0242 2.0807 2.6484 1.0951 4.7024 2.4583 3.6225 3.0443 1.7788 1.7825
H12 3.7806 4.7054 2.0777 2.6569 1.0951 5.1051 3.0443 3.6340 2.4775 1.7804 1.7825
Maximum atom distance is 5.1051Å 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 113.049
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
H1 O2 H6 105.430 H1 O3 C4 117.003
H1 O3 C5 117.005 O2 H1 O3 174.982
O3 C4 H7 111.128 O3 C4 H8 107.335
O3 C4 H9 110.887 O3 C5 H10 107.335
O3 C5 H11 111.128 O3 C5 H12 110.887
H7 C4 H8 109.181 H7 C4 H9 108.947
H8 C4 H9 109.324 H10 C5 H11 109.181
H10 C5 H12 109.324 H11 C5 H12 108.947

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