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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

B3LYP/CEP-121G


Point group is C2v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.0000 1.4403   1.4403 0.0000 0.0000
C2 0.0000 0.0000 0.0773   0.0773 0.0000 0.0000
H3 0.0000 0.9243 2.0040   2.0040 0.0000 0.9243
H4 0.0000 -0.9243 2.0040   2.0040 0.0000 -0.9243
O5 0.0000 1.1133 -0.7571   -0.7571 0.0000 1.1133
O6 0.0000 -1.1133 -0.7571   -0.7571 0.0000 -1.1133
C7 0.0000 2.4354 -0.1283   -0.1283 0.0000 2.4354
C8 0.0000 -2.4354 -0.1283   -0.1283 0.0000 -2.4354
H9 0.0000 3.1441 -0.9580   -0.9580 0.0000 3.1441
H10 0.0000 -3.1441 -0.9580   -0.9580 0.0000 -3.1441
H11 -0.8993 2.5753 0.4873   0.4873 -0.8993 2.5753
H12 0.8993 2.5753 0.4873   0.4873 0.8993 2.5753
H13 0.8993 -2.5753 0.4873   0.4873 0.8993 -2.5753
H14 -0.8993 -2.5753 0.4873   0.4873 -0.8993 -2.5753
Atom - Atom Distances (Å)
  C1 C2 H3 H4 O5 O6 C7 C8 H9 H10 H11 H12 H13 H14
C1 1.3630 1.0826 1.0826 2.4633 2.4633 2.8969 2.8969 3.9544 3.9544 2.8895 2.8895 2.8895 2.8895
C2 1.3630 2.1369 2.1369 1.3912 1.3912 2.4441 2.4441 3.3102 3.3102 2.7585 2.7585 2.7585 2.7585
H3 1.0826 2.1369 1.8486 2.7675 3.4315 2.6134 3.9793 3.7015 5.0325 2.4155 2.4155 3.9187 3.9187
H4 1.0826 2.1369 1.8486 3.4315 2.7675 3.9793 2.6134 5.0325 3.7015 3.9187 3.9187 2.4155 2.4155
O5 2.4633 1.3912 2.7675 3.4315 2.2266 1.4641 3.6040 2.0408 4.2622 2.1201 2.1201 3.9954 3.9954
O6 2.4633 1.3912 3.4315 2.7675 2.2266 3.6040 1.4641 4.2622 2.0408 3.9954 3.9954 2.1201 2.1201
C7 2.8969 2.4441 2.6134 3.9793 1.4641 3.6040 4.8709 1.0912 5.6409 1.0987 1.0987 5.1279 5.1279
C8 2.8969 2.4441 3.9793 2.6134 3.6040 1.4641 4.8709 5.6409 1.0912 5.1279 5.1279 1.0987 1.0987
H9 3.9544 3.3102 3.7015 5.0325 2.0408 4.2622 1.0912 5.6409 6.2883 1.7948 1.7948 5.9674 5.9674
H10 3.9544 3.3102 5.0325 3.7015 4.2622 2.0408 5.6409 1.0912 6.2883 5.9674 5.9674 1.7948 1.7948
H11 2.8895 2.7585 2.4155 3.9187 2.1201 3.9954 1.0987 5.1279 1.7948 5.9674 1.7986 5.4556 5.1507
H12 2.8895 2.7585 2.4155 3.9187 2.1201 3.9954 1.0987 5.1279 1.7948 5.9674 1.7986 5.1507 5.4556
H13 2.8895 2.7585 3.9187 2.4155 3.9954 2.1201 5.1279 1.0987 5.9674 1.7948 5.4556 5.1507 1.7986
H14 2.8895 2.7585 3.9187 2.4155 3.9954 2.1201 5.1279 1.0987 5.9674 1.7948 5.1507 5.4556 1.7986
Maximum atom distance is 6.2883Å 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 126.849 C1 C2 O6 126.849
C2 O5 C7 117.716 C2 O6 C8 117.716
O5 C2 O6 106.302
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C2 C1 H3 121.375 C2 C1 H4 121.375
H3 C1 H4 117.249 O5 C7 H9 105.066
O5 C7 H11 110.830 O5 C7 H12 110.830
O6 C8 H10 105.066 O6 C8 H13 110.830
O6 C8 H14 110.830 H9 C7 H11 110.079
H9 C7 H12 110.079 H10 C8 H13 110.079
H10 C8 H14 110.079 H11 C7 H12 109.867
H13 C8 H14 109.867

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