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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/6-31+G**


Point group is C1
Atom Internal
x (Å) y (Å) z (Å)
H1 -1.4047 -0.0012 -0.1276
O2 -2.3320 -0.0019 0.1696
O3 0.4336 -0.0001 -0.4214
C4 1.0346 -1.1789 0.1116
C5 1.0310 1.1803 0.1118
H6 -2.8621 0.0030 -0.6340
H7 0.9187 -1.2136 1.1982
H8 0.5214 -2.0242 -0.3372
H9 2.0970 -1.2133 -0.1433
H10 0.5146 2.0239 -0.3364
H11 0.9155 1.2144 1.1984
H12 2.0930 1.2185 -0.1439
Atom - Atom Distances (Å)
  H1 O2 O3 C4 C5 H6 H7 H8 H9 H10 H11 H12
H1 0.9737 1.8617 2.7193 2.7177 1.5429 2.9369 2.8011 3.7055 2.7979 2.9359 3.7043
O2 0.9737 2.8280 3.5669 3.5652 0.9627 3.6184 3.5339 4.6023 3.5303 3.6172 4.6009
O3 1.8617 2.8280 1.4265 1.4264 3.3025 2.0811 2.0277 2.0775 2.0275 2.0812 2.0774
C4 2.7193 3.5669 1.4265 2.3591 4.1397 1.0933 1.0860 1.0930 3.2755 2.6312 2.6330
C5 2.7177 3.5652 1.4264 2.3591 4.1350 2.6312 3.2756 2.6325 1.0860 1.0933 1.0930
H6 1.5429 0.9627 3.3025 4.1397 4.1350 4.3739 3.9555 5.1296 3.9465 4.3699 5.1255
H7 2.9369 3.6184 2.0811 1.0933 2.6312 4.3739 1.7811 1.7855 3.6055 2.4280 3.0158
H8 2.8011 3.5339 2.0277 1.0860 3.2756 3.9555 1.7811 1.7826 4.0481 3.6058 3.6086
H9 3.7055 4.6023 2.0775 1.0930 2.6325 5.1296 1.7855 1.7826 3.6084 3.0149 2.4318
H10 2.7979 3.5303 2.0275 3.2755 1.0860 3.9465 3.6055 4.0481 3.6084 1.7809 1.7825
H11 2.9359 3.6172 2.0812 2.6312 1.0933 4.3699 2.4280 3.6058 3.0149 1.7809 1.7855
H12 3.7043 4.6009 2.0774 2.6330 1.0930 5.1255 3.0158 3.6086 2.4318 1.7825 1.7855
Maximum atom distance is 5.1296Å between atoms H6 and H9.
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.