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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

B97D3/cc-pVTZ


Point group is C2v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.0000 1.4224   1.4224 0.0000 0.0000
C2 0.0000 0.0000 0.0753   0.0753 0.0000 0.0000
H3 0.0000 0.9235 1.9812   1.9812 0.0000 0.9235
H4 0.0000 -0.9235 1.9812   1.9812 0.0000 -0.9235
O5 0.0000 1.0828 -0.7387   -0.7387 0.0000 1.0828
O6 0.0000 -1.0828 -0.7387   -0.7387 0.0000 -1.0828
C7 0.0000 2.3619 -0.1105   -0.1105 0.0000 2.3619
C8 0.0000 -2.3619 -0.1105   -0.1105 0.0000 -2.3619
H9 0.0000 3.0907 -0.9218   -0.9218 0.0000 3.0907
H10 0.0000 -3.0907 -0.9218   -0.9218 0.0000 -3.0907
H11 -0.8950 2.4959 0.5100   0.5100 -0.8950 2.4959
H12 0.8950 2.4959 0.5100   0.5100 0.8950 2.4959
H13 0.8950 -2.4959 0.5100   0.5100 0.8950 -2.4959
H14 -0.8950 -2.4959 0.5100   0.5100 -0.8950 -2.4959
Atom - Atom Distances (Å)
  C1 C2 H3 H4 O5 O6 C7 C8 H9 H10 H11 H12 H13 H14
C1 1.3471 1.0794 1.0794 2.4172 2.4172 2.8158 2.8158 3.8792 3.8792 2.8041 2.8041 2.8041 2.8041
C2 1.3471 2.1179 2.1179 1.3546 1.3546 2.3692 2.3692 3.2475 3.2475 2.6869 2.6869 2.6869 2.6869
H3 1.0794 2.1179 1.8469 2.7246 3.3798 2.5386 3.8948 3.6228 4.9539 2.3320 2.3320 3.8285 3.8285
H4 1.0794 2.1179 1.8469 3.3798 2.7246 3.8948 2.5386 4.9539 3.6228 3.8285 3.8285 2.3320 2.3320
O5 2.4172 1.3546 2.7246 3.3798 2.1656 1.4251 3.5015 2.0162 4.1775 2.0873 2.0873 3.8945 3.8945
O6 2.4172 1.3546 3.3798 2.7246 2.1656 3.5015 1.4251 4.1775 2.0162 3.8945 3.8945 2.0873 2.0873
C7 2.8158 2.3692 2.5386 3.8948 1.4251 3.5015 4.7239 1.0906 5.5126 1.0972 1.0972 4.9784 4.9784
C8 2.8158 2.3692 3.8948 2.5386 3.5015 1.4251 4.7239 5.5126 1.0906 4.9784 4.9784 1.0972 1.0972
H9 3.8792 3.2475 3.6228 4.9539 2.0162 4.1775 1.0906 5.5126 6.1814 1.7902 1.7902 5.8361 5.8361
H10 3.8792 3.2475 4.9539 3.6228 4.1775 2.0162 5.5126 1.0906 6.1814 5.8361 5.8361 1.7902 1.7902
H11 2.8041 2.6869 2.3320 3.8285 2.0873 3.8945 1.0972 4.9784 1.7902 5.8361 1.7900 5.3030 4.9917
H12 2.8041 2.6869 2.3320 3.8285 2.0873 3.8945 1.0972 4.9784 1.7902 5.8361 1.7900 4.9917 5.3030
H13 2.8041 2.6869 3.8285 2.3320 3.8945 2.0873 4.9784 1.0972 5.8361 1.7902 5.3030 4.9917 1.7900
H14 2.8041 2.6869 3.8285 2.3320 3.8945 2.0873 4.9784 1.0972 5.8361 1.7902 4.9917 5.3030 1.7900
Maximum atom distance is 6.1814Å 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 122.324 C1 C2 O6 122.324
C2 O5 C7 117.089 C2 O6 C8 117.089
O5 C2 O6 115.353
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C2 C1 H3 120.074 C2 C1 H4 120.074
H3 C1 H4 119.852 O5 C7 H9 115.734
O5 C7 H11 117.474 O5 C7 H12 117.474
O6 C8 H10 115.734 O6 C8 H13 117.474
O6 C8 H14 117.474 H9 C7 H11 101.524
H9 C7 H12 101.524 H10 C8 H13 101.524
H10 C8 H14 101.524 H11 C7 H12 100.359
H13 C8 H14 100.359

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