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Geometry for C4H8O2 (Ethene, 1,1-dimethoxy-) 1A1 C2V

1910171554
InChI=1S/C4H8O2/c1-4(5-2)6-3/h1H2,2-3H3 INChIKey=FJTRNRFAIZEJJJ-UHFFFAOYSA-N

BLYP/6-31G(2df,p)


Point group is C2v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.0000 1.4340   1.4340 0.0000 0.0000
C2 0.0000 0.0000 0.0838   0.0838 0.0000 0.0000
H3 0.0000 0.9264 1.9982   1.9982 0.0000 0.9264
H4 0.0000 -0.9264 1.9982   1.9982 0.0000 -0.9264
O5 0.0000 1.0862 -0.7421   -0.7421 0.0000 1.0862
O6 0.0000 -1.0862 -0.7421   -0.7421 0.0000 -1.0862
C7 0.0000 2.3738 -0.1161   -0.1161 0.0000 2.3738
C8 0.0000 -2.3738 -0.1161   -0.1161 0.0000 -2.3738
H9 0.0000 3.1042 -0.9356   -0.9356 0.0000 3.1042
H10 0.0000 -3.1042 -0.9356   -0.9356 0.0000 -3.1042
H11 -0.8991 2.5166 0.5089   0.5089 -0.8991 2.5166
H12 0.8991 2.5166 0.5089   0.5089 0.8991 2.5166
H13 0.8991 -2.5166 0.5089   0.5089 0.8991 -2.5166
H14 -0.8991 -2.5166 0.5089   0.5089 -0.8991 -2.5166
Atom - Atom Distances (Å)
  C1 C2 H3 H4 O5 O6 C7 C8 H9 H10 H11 H12 H13 H14
C1 1.3502 1.0847 1.0847 2.4322 2.4322 2.8351 2.8351 3.9052 3.9052 2.8280 2.8280 2.8280 2.8280
C2 1.3502 2.1267 2.1267 1.3646 1.3646 2.3822 2.3822 3.2673 3.2673 2.7060 2.7060 2.7060 2.7060
H3 1.0847 2.1267 1.8529 2.7450 3.4000 2.5622 3.9194 3.6537 4.9853 2.3569 2.3569 3.8576 3.8576
H4 1.0847 2.1267 1.8529 3.4000 2.7450 3.9194 2.5622 4.9853 3.6537 3.8576 3.8576 2.3569 2.3569
O5 2.4322 1.3646 2.7450 3.4000 2.1724 1.4317 3.5162 2.0272 4.1949 2.1022 2.1022 3.9183 3.9183
O6 2.4322 1.3646 3.4000 2.7450 2.1724 3.5162 1.4317 4.1949 2.0272 3.9183 3.9183 2.1022 2.1022
C7 2.8351 2.3822 2.5622 3.9194 1.4317 3.5162 4.7475 1.0978 5.5389 1.1043 1.1043 5.0114 5.0114
C8 2.8351 2.3822 3.9194 2.5622 3.5162 1.4317 4.7475 5.5389 1.0978 5.0114 5.0114 1.1043 1.1043
H9 3.9052 3.2673 3.6537 4.9853 2.0272 4.1949 1.0978 5.5389 6.2084 1.8000 1.8000 5.8726 5.8726
H10 3.9052 3.2673 4.9853 3.6537 4.1949 2.0272 5.5389 1.0978 6.2084 5.8726 5.8726 1.8000 1.8000
H11 2.8280 2.7060 2.3569 3.8576 2.1022 3.9183 1.1043 5.0114 1.8000 5.8726 1.7982 5.3447 5.0332
H12 2.8280 2.7060 2.3569 3.8576 2.1022 3.9183 1.1043 5.0114 1.8000 5.8726 1.7982 5.0332 5.3447
H13 2.8280 2.7060 3.8576 2.3569 3.9183 2.1022 5.0114 1.1043 5.8726 1.8000 5.3447 5.0332 1.7982
H14 2.8280 2.7060 3.8576 2.3569 3.9183 2.1022 5.0114 1.1043 5.8726 1.8000 5.0332 5.3447 1.7982
Maximum atom distance is 6.2084Å between atoms H9 and H10.
picture of Ethene, 1,1-dimethoxy-
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 O5 127.249 C1 C2 O6 127.249
C2 O5 C7 116.821 C2 O6 C8 116.821
O5 C2 O6 105.502
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C2 C1 H3 121.341 C2 C1 H4 121.341
H3 C1 H4 117.319 O5 C7 H9 105.781
O5 C7 H11 111.332 O5 C7 H12 111.332
O6 C8 H10 105.781 O6 C8 H13 111.332
O6 C8 H14 111.332 H9 C7 H11 109.660
H9 C7 H12 109.660 H10 C8 H13 109.660
H10 C8 H14 109.660 H11 C7 H12 109.023
H13 C8 H14 109.023

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