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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/3-21G


Point group is C2v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.0000 1.4243   1.4243 0.0000 0.0000
C2 0.0000 0.0000 0.0846   0.0846 0.0000 0.0000
H3 0.0000 0.9198 1.9879   1.9879 0.0000 0.9198
H4 0.0000 -0.9198 1.9879   1.9879 0.0000 -0.9198
O5 0.0000 1.0967 -0.7463   -0.7463 0.0000 1.0967
O6 0.0000 -1.0967 -0.7463   -0.7463 0.0000 -1.0967
C7 0.0000 2.4067 -0.1072   -0.1072 0.0000 2.4067
C8 0.0000 -2.4067 -0.1072   -0.1072 0.0000 -2.4067
H9 0.0000 3.1238 -0.9279   -0.9279 0.0000 3.1238
H10 0.0000 -3.1238 -0.9279   -0.9279 0.0000 -3.1238
H11 -0.8930 2.5468 0.5135   0.5135 -0.8930 2.5468
H12 0.8930 2.5468 0.5135   0.5135 0.8930 2.5468
H13 0.8930 -2.5468 0.5135   0.5135 0.8930 -2.5468
H14 -0.8930 -2.5468 0.5135   0.5135 -0.8930 -2.5468
Atom - Atom Distances (Å)
  C1 C2 H3 H4 O5 O6 C7 C8 H9 H10 H11 H12 H13 H14
C1 1.3398 1.0787 1.0787 2.4319 2.4319 2.8527 2.8527 3.9104 3.9104 2.8484 2.8484 2.8484 2.8484
C2 1.3398 2.1139 2.1139 1.3759 1.3759 2.4143 2.4143 3.2838 3.2838 2.7327 2.7327 2.7327 2.7327
H3 1.0787 2.1139 1.8396 2.7399 3.3973 2.5691 3.9313 3.6550 4.9852 2.3703 2.3703 3.8715 3.8715
H4 1.0787 2.1139 1.8396 3.3973 2.7399 3.9313 2.5691 4.9852 3.6550 3.8715 3.8715 2.3703 2.3703
O5 2.4319 1.3759 2.7399 3.3973 2.1933 1.4576 3.5612 2.0353 4.2244 2.1183 2.1183 3.9572 3.9572
O6 2.4319 1.3759 3.3973 2.7399 2.1933 3.5612 1.4576 4.2244 2.0353 3.9572 3.9572 2.1183 2.1183
C7 2.8527 2.4143 2.5691 3.9313 1.4576 3.5612 4.8134 1.0898 5.5911 1.0965 1.0965 5.0715 5.0715
C8 2.8527 2.4143 3.9313 2.5691 3.5612 1.4576 4.8134 5.5911 1.0898 5.0715 5.0715 1.0965 1.0965
H9 3.9104 3.2838 3.6550 4.9852 2.0353 4.2244 1.0898 5.5911 6.2476 1.7910 1.7910 5.9187 5.9187
H10 3.9104 3.2838 4.9852 3.6550 4.2244 2.0353 5.5911 1.0898 6.2476 5.9187 5.9187 1.7910 1.7910
H11 2.8484 2.7327 2.3703 3.8715 2.1183 3.9572 1.0965 5.0715 1.7910 5.9187 1.7859 5.3977 5.0936
H12 2.8484 2.7327 2.3703 3.8715 2.1183 3.9572 1.0965 5.0715 1.7910 5.9187 1.7859 5.0936 5.3977
H13 2.8484 2.7327 3.8715 2.3703 3.9572 2.1183 5.0715 1.0965 5.9187 1.7910 5.3977 5.0936 1.7859
H14 2.8484 2.7327 3.8715 2.3703 3.9572 2.1183 5.0715 1.0965 5.9187 1.7910 5.0936 5.3977 1.7859
Maximum atom distance is 6.2476Å 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 127.148 C1 C2 O6 127.148
C2 O5 C7 116.847 C2 O6 C8 116.847
O5 C2 O6 105.703
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C2 C1 H3 121.494 C2 C1 H4 121.494
H3 C1 H4 117.012 O5 C7 H9 105.143
O5 C7 H11 111.288 O5 C7 H12 111.288
O6 C8 H10 105.143 O6 C8 H13 111.288
O6 C8 H14 111.288 H9 C7 H11 110.010
H9 C7 H12 110.010 H10 C8 H13 110.010
H10 C8 H14 110.010 H11 C7 H12 109.053
H13 C8 H14 109.053

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