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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/aug-cc-pVTZ


Point group is C1
Atom Internal
x (Å) y (Å) z (Å)
O1 0.4945 -0.0001 -0.5130
C2 0.9632 1.1692 0.1422
C3 0.9658 -1.1682 0.1423
H4 0.5759 -2.0231 -0.4021
H5 0.6103 -1.2025 1.1758
H6 0.5716 2.0232 -0.4024
H7 2.0558 1.2001 0.1361
H8 0.6075 1.2029 1.1756
H9 2.0585 -1.1967 0.1360
O10 -2.2284 -0.0009 0.1726
H11 -1.3446 -0.0008 -0.2331
H12 -2.8382 -0.0012 -0.5695
Atom - Atom Distances (Å)
  O1 C2 C3 H4 H5 H6 H7 H8 H9 O10 H11 H12
O1 1.4199 1.4199 2.0277 2.0764 2.0277 2.0734 2.0764 2.0734 2.8079 1.8603 3.3333
C2 1.4199 2.3374 3.2615 2.6111 1.0860 1.0930 1.0934 2.6071 3.3995 2.6145 4.0407
C3 1.4199 2.3374 1.0860 1.0934 3.2615 2.6071 2.6112 1.0930 3.4009 2.6157 4.0422
H4 2.0277 3.2615 1.0860 1.7789 4.0463 3.5873 3.5913 1.7806 3.5048 2.7941 3.9715
H5 2.0764 2.6111 1.0934 1.7789 3.5913 2.9905 2.4054 1.7828 3.2417 2.6927 4.0474
H6 2.0277 1.0860 3.2615 4.0463 3.5913 1.7806 1.7788 3.5873 3.5025 2.7923 3.9690
H7 2.0734 1.0930 2.6071 3.5873 2.9905 1.7806 1.7828 2.3968 4.4495 3.6251 5.0885
H8 2.0764 1.0934 2.6112 3.5913 2.4054 1.7788 1.7828 2.9907 3.2400 2.6915 4.0457
H9 2.0734 2.6071 1.0930 1.7806 1.7828 3.5873 2.3968 2.9907 4.4507 3.6259 5.0897
O10 2.8079 3.3995 3.4009 3.5048 3.2417 3.5025 4.4495 3.2400 4.4507 0.9724 0.9605
H11 1.8603 2.6145 2.6157 2.7941 2.6927 2.7923 3.6251 2.6915 3.6259 0.9724 1.5310
H12 3.3333 4.0407 4.0422 3.9715 4.0474 3.9690 5.0885 4.0457 5.0897 0.9605 1.5310
Maximum atom distance is 5.0897Å 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.