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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/3-21G


Point group is C1
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
H1 1.3606 -0.5648 0.1389   1.3672 -0.5540 0.1153
O2 2.3108 -0.3569 0.1124   2.3152 -0.3377 0.0770
O3 -0.3983 -0.1769 -0.0779   -0.3978 -0.1798 -0.0736
C4 -0.3252 1.2610 0.0016   -0.3359 1.2581 0.0159
C5 -1.7196 -0.7279 0.0235   -1.7128 -0.7430 0.0421
H6 2.6306 -0.5567 -0.7772   2.6240 -0.5279 -0.8186
H7 -0.7680 1.6211 0.9237   -0.7687 1.6073 0.9469
H8 0.7263 1.4914 -0.0151   0.7132 1.4977 -0.0138
H9 -0.8312 1.7203 -0.8403   -0.8578 1.7193 -0.8151
H10 -1.6201 -1.8004 -0.0397   -1.6050 -1.8141 -0.0307
H11 -2.1798 -0.4633 0.9693   -2.1617 -0.4896 0.9963
H12 -2.3500 -0.3756 -0.7858   -2.3576 -0.3901 -0.7554
Atom - Atom Distances (Å)
  H1 O2 O3 C4 C5 H6 H7 H8 H9 H10 H11 H12
H1 0.9731 1.8141 2.4889 3.0867 1.5659 3.1504 2.1573 3.3143 3.2316 3.6379 3.8288
O2 0.9731 2.7217 3.0949 4.0485 0.9662 3.7483 2.4379 3.8852 4.1904 4.5729 4.7466
O3 1.8141 2.7217 1.4420 1.4353 3.1316 2.0911 2.0129 2.0900 2.0323 2.0862 2.0856
C4 2.4889 3.0949 1.4420 2.4292 3.5563 1.0844 1.0766 1.0843 3.3243 2.7109 2.7200
C5 3.0867 4.0485 1.4353 2.4292 4.4266 2.6895 3.3030 2.7439 1.0790 1.0845 1.0846
H6 1.5659 0.9662 3.1316 3.5563 4.4266 4.3802 2.8986 4.1440 4.4899 5.1184 4.9839
H7 3.1504 3.7483 2.0911 1.0844 2.6895 4.3802 1.7695 1.7679 3.6552 2.5179 3.0679
H8 2.1573 2.4379 2.0129 1.0766 3.3030 2.8986 1.7695 1.7774 4.0426 3.6380 3.6802
H9 3.3143 3.8852 2.0900 1.0843 2.7439 4.1440 1.7679 1.7774 3.6958 3.1402 2.5889
H10 3.2316 4.1904 2.0323 3.3243 1.0790 4.4899 3.6552 4.0426 3.6958 1.7661 1.7662
H11 3.6379 4.5729 2.0862 2.7109 1.0845 5.1184 2.5179 3.6380 3.1402 1.7661 1.7655
H12 3.8288 4.7466 2.0856 2.7200 1.0846 4.9839 3.0679 3.6802 2.5889 1.7662 1.7655
Maximum atom distance is 5.1184Å between atoms H6 and H11.
picture of water dimethylether dimer
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C4 O3 C5 115.188
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
H1 O2 H6 107.703 H1 O3 C4 99.062
H1 O3 C5 143.330 O2 H1 O3 153.877
O3 C4 H7 110.933 O3 C4 H8 105.191
O3 C4 H9 110.847 O3 C5 H10 107.012
O3 C5 H11 111.010 O3 C5 H12 110.958
H7 C4 H8 109.937 H7 C4 H9 109.208
H8 C4 H9 110.679 H10 C5 H11 109.432
H10 C5 H12 109.437 H11 C5 H12 108.957

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