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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

B3PW91/6-31G*


Point group is C2v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.0000 1.4184   1.4184 0.0000 0.0000
C2 0.0000 0.0000 0.0746   0.0746 0.0000 0.0000
H3 0.0000 0.9228 1.9815   1.9815 0.0000 0.9228
H4 0.0000 -0.9228 1.9815   1.9815 0.0000 -0.9228
O5 0.0000 1.0781 -0.7349   -0.7349 0.0000 1.0781
O6 0.0000 -1.0781 -0.7349   -0.7349 0.0000 -1.0781
C7 0.0000 2.3458 -0.1125   -0.1125 0.0000 2.3458
C8 0.0000 -2.3458 -0.1125   -0.1125 0.0000 -2.3458
H9 0.0000 3.0774 -0.9222   -0.9222 0.0000 3.0774
H10 0.0000 -3.0774 -0.9222   -0.9222 0.0000 -3.0774
H11 -0.8947 2.4842 0.5082   0.5082 -0.8947 2.4842
H12 0.8947 2.4842 0.5082   0.5082 0.8947 2.4842
H13 0.8947 -2.4842 0.5082   0.5082 0.8947 -2.4842
H14 -0.8947 -2.4842 0.5082   0.5082 -0.8947 -2.4842
Atom - Atom Distances (Å)
  C1 C2 H3 H4 O5 O6 C7 C8 H9 H10 H11 H12 H13 H14
C1 1.3439 1.0810 1.0810 2.4082 2.4082 2.8011 2.8011 3.8664 3.8664 2.7929 2.7929 2.7929 2.7929
C2 1.3439 2.1185 2.1185 1.3482 1.3482 2.3532 2.3532 3.2348 3.2348 2.6758 2.6758 2.6758 2.6758
H3 1.0810 2.1185 1.8455 2.7209 3.3738 2.5318 3.8818 3.6158 4.9430 2.3258 2.3258 3.8182 3.8182
H4 1.0810 2.1185 1.8455 3.3738 2.7209 3.8818 2.5318 4.9430 3.6158 3.8182 3.8182 2.3258 2.3258
O5 2.4082 1.3482 2.7209 3.3738 2.1563 1.4122 3.4800 2.0080 4.1598 2.0792 2.0792 3.8777 3.8777
O6 2.4082 1.3482 3.3738 2.7209 2.1563 3.4800 1.4122 4.1598 2.0080 3.8777 3.8777 2.0792 2.0792
C7 2.8011 2.3532 2.5318 3.8818 1.4122 3.4800 4.6915 1.0913 5.4833 1.0977 1.0977 4.9512 4.9512
C8 2.8011 2.3532 3.8818 2.5318 3.4800 1.4122 4.6915 5.4833 1.0913 4.9512 4.9512 1.0977 1.0977
H9 3.8664 3.2348 3.6158 4.9430 2.0080 4.1598 1.0913 5.4833 6.1548 1.7884 1.7884 5.8119 5.8119
H10 3.8664 3.2348 4.9430 3.6158 4.1598 2.0080 5.4833 1.0913 6.1548 5.8119 5.8119 1.7884 1.7884
H11 2.7929 2.6758 2.3258 3.8182 2.0792 3.8777 1.0977 4.9512 1.7884 5.8119 1.7893 5.2808 4.9685
H12 2.7929 2.6758 2.3258 3.8182 2.0792 3.8777 1.0977 4.9512 1.7884 5.8119 1.7893 4.9685 5.2808
H13 2.7929 2.6758 3.8182 2.3258 3.8777 2.0792 4.9512 1.0977 5.8119 1.7884 5.2808 4.9685 1.7893
H14 2.7929 2.6758 3.8182 2.3258 3.8777 2.0792 4.9512 1.0977 5.8119 1.7884 4.9685 5.2808 1.7893
Maximum atom distance is 6.1548Å 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 126.900 C1 C2 O6 126.900
C2 O5 C7 116.947 C2 O6 C8 116.947
O5 C2 O6 106.199
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C2 C1 H3 121.391 C2 C1 H4 121.391
H3 C1 H4 117.218 O5 C7 H9 105.948
O5 C7 H11 111.253 O5 C7 H12 111.253
O6 C8 H10 105.948 O6 C8 H13 111.253
O6 C8 H14 111.253 H9 C7 H11 109.572
H9 C7 H12 109.572 H10 C8 H13 109.572
H10 C8 H14 109.572 H11 C7 H12 109.186
H13 C8 H14 109.186

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